(2S)-2,3,3-trihydroxy-2-[(2R)-1,1,2-trihydroxy-3-oxo-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 185807
• Molecular Formular: C18H14O8
• Molecular Mass: 358.29896
• Monoisotopic Mass: 358.06886741
• SMILES: [C@@]1([C@@]2(C(c3c(C2=O)cccc3)(O)O)O)(C(c2c(C1=O)cccc2)(O)O)O
• Canonical SMILES: O=C1c2ccccc2C([C@]1(O)[C@@]1(O)C(=O)c2c(C1(O)O)cccc2)(O)O
• InChI: InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H/t15-,16+
• InChIKey: QHVADKNWNMILPQ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3,3-trihydroxy-2-[(2R)-1,1,2-trihydroxy-3-oxo-2,3-dihydro-1H-inden-2-yl]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2S)-2,3,3-trihydroxy-2-[(2R)-1,1,2-trihydroxy-3-oxoinden-2-yl]inden-1-one

Database IDs

• PubChem SID: 164241717
• PubChem CID: 1551234

CALCULATED PROPERTIES

• Acid pKa: 9.105844
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.30609682
• LogD (pH = 7.4): -0.31448036
• Log P: -0.3059893
• Molar Refractivity: 85.7458 cm^3
• Polarizability: 33.478386 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds