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Chemical Product CAS:20283-92-5Rosmarinic acid

CAS:20283-92-5
Rosmarinic acid

  • CAS No:

    20283-92-5
  • Name:

    Rosmarinic acid
  • Molecular Formula:

    C18H16O8
  • Molecular Weight:

    360.31
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Rosmarinic acid ( CASNO:20283-92-5 )

Identification and Related Records
Name:
Rosmarinic acid
CAS Registry number:
20283-92-5
Iupac name:
3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,
4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Synonyms:
Benzenepropanoicacid, a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-,(aR)-
Benzenepropanoicacid, a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,(aR)- (9CI)
Benzenepropanoic acid, a-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,[R-(E)]-
Cinnamic acid, 3,4-dihydroxy-, 2-ester with3-(3,4-dihydroxyphenyl)lactic acid
Rosmarinic acid (6CI,7CI)
MamorekkuRUH 2
RM 21A
trans-Rosmarinic acid
Molecular Formula:
C18H16O8
Molecular Weight:
360.31
Inchi:
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+
Canonical SMILES:
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Isomers smiles:
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
Chemical and Physical Properties
Appearance:
red-orange powder
Density:
1.547g/cm3
Melting Point:
171-175 °C(lit.)
Boiling Point:
694.7 °C at 760 mmHg
Flash Point:
254.5 °C
Computed Properties:
Molecular Weight:360.31484 [g/mol]
Molecular Formula:C18H16O8
XLogP3-AA:2.4
H-Bond Donor:5
H-Bond Acceptor:8
Rotatable Bond Count:7
Tautomer Count:288
Exact Mass:360.084517
MonoIsotopic Mass:360.084517
Topological Polar Surface Area:145
Heavy Atom Count:26
Formal Charge:0
Complexity:519
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:4
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:1
CID Conformer Count:292
Safety and Handling
Safety:
WGK Germany:?3
F:?10-23
RTECS: GD8990000
Specification:
Rosmarinic acid ,its CAS register number is?20283-92-5, it's called for 4aR-(4aa,9b,10a,10ab)]-1,3,4,9,10,10a-Hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-10,4a-(epoxymethano)phenanthren-12-one ; (4aR,10aα)-1,3,4,9,10,10a-Hexahydro-5,6,9α-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-10β,4aβ-(epoxymethano)phenanthren-12-one ; 20-Deoxocarnosol ; 6β,7α,11,12-Tetrahydroxyabieta-8,11,13-trien-20-oic acid 20,6-lactone ; EGxp0_000163 ; ACon1_001068 ; CHEBI:50371 ; AIDS026336 ; MLS000697677 ,and so on. Rosmarinic acid is a red-orange powder,and it is slightly soluble in water. Removal in wastewater treatment of Rosmarinic acid (CAS No.20283-92-5) can be stated as follows:
Total removal: 2.11? percent
Total biodegradation: 0.09? percent
Total sludge adsorption: 2.02? percent
Total to Air: 0.00? percent
(using 10000 hr Bio P,A,S)
Biomedical Effects and Toxicity
Biological Activity:
Anti-inflammatory, cytostatic and antiviral.
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