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Chemical Product CAS:479-66-31H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylicacid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-

CAS:479-66-3
1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylicacid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-

  • CAS No:

    479-66-3
  • Name:

    1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylicacid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-
  • Molecular Formula:

    C14H12O8
  • Molecular Weight:

    308.24028
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1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylic ( CASNO:479-66-3 )

Identification and Related Records
Name:
1H,3H-Pyrano[4,3-b][1]benzopyran-9-carboxylicacid, 4,10-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-
CAS Registry number:
479-66-3
Iupac name:
3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,
3-b]chromene-9-carboxylic acid
Synonyms:
1H,10H-Pyrano[4,3-b][1]benzopyran-9-carboxylicacid, 3,4-dihydro-3,7,8-trihydroxy-3-methyl-10-oxo- (6CI)
3,4-Dihydro-3,7,8-trihydroxy-3-methyl-10-oxo-1H,10H-pyrano(4,3-b)(1)benzopyran-9-carboxylic acid
Molecular Formula:
C14H12O8
Molecular Weight:
308.24028
Inchi:
InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)
InChIKey:
FCYKAQOGGFGCMD-UHFFFAOYSA-N
Canonical SMILES:
CC1(CC2=C(CO1)C(=O)C3=C(C(=C(C=C3O2)O)O)C(=O)O)O
Chemical and Physical Properties
Appearance:
Yellow crystalline solid.
Density:
1.79 g/cm3
Melting Point:
247ºC
Boiling Point:
661 °C at 760 mmHg
Vapour:
2.27E-18mmHg at 25°C
Refractive Index:
1.736
Flash Point:
255.1 °C
Water:
Soluble in methanol or benzene; insoluble in water.
Solubilities:
Soluble in methanol or benzene; insoluble in water.
Computed Properties:
Molecular Weight:308.24028 [g/mol]
Molecular Formula:C14H12O8
XLogP3-AA:0.3
H-Bond Donor:4
H-Bond Acceptor:8
Rotatable Bond Count:1
Tautomer Count:39
Exact Mass:308.053217
MonoIsotopic Mass:308.053217
Topological Polar Surface Area:134
Heavy Atom Count:22
Formal Charge:0
Complexity:555
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1.8
Conformer Sampling RMSD:0.6
CID Conformer Count:4
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