4-methyl-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: 207273
• Molecular Formular: C21H26O8
• Molecular Mass: 406.42634
• Monoisotopic Mass: 406.16276779
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)c2c3CCCCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H26O8/c1-10-14(27-21-18(25)17(24)16(23)15(9-22)28-21)8-7-12-11-5-3-2-4-6-13(11)20(26)29-19(10)12/h7-8,15-18,21-25H,2-6,9H2,1H3/t15-,16-,17+,18-,21-/m1/s1
• InChIKey: XMAZBNRXXKJBCE-ZIKOTGLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-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: 4-methyl-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: 164263183
• PubChem CID: 7092946

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.2900727
• LogD (pH = 7.4): 1.2900659
• Log P: 1.2900728
• Molar Refractivity: 101.355 cm^3
• Polarizability: 40.221493 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