3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one

• ChemBase ID: 207318
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)c3c(c2cc1)CCCCC3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCCCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O8/c21-9-15-16(22)17(23)18(24)20(28-15)26-10-6-7-12-11-4-2-1-3-5-13(11)19(25)27-14(12)8-10/h6-8,15-18,20-24H,1-5,9H2/t15-,16-,17+,18-,20-/m1/s1
• InChIKey: CQNGCTNVCBUIBB-BFMVXSJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one
• IUPAC Traditional name: 3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H,8H,9H,10H,11H-cyclohepta[c]chromen-6-one

Database IDs

• PubChem SID: 164263228
• PubChem CID: 7092955

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.7766513
• LogD (pH = 7.4): 0.7766445
• Log P: 0.7766514
• Molar Refractivity: 96.3138 cm^3
• Polarizability: 38.465317 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds