3-[(1S,2S,6S)-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

• ChemBase ID: 205902
• Molecular Formular: C23H26O5
• Molecular Mass: 382.44954
• Monoisotopic Mass: 382.17802393
• SMILES: [C@]1([C@H](C(=C)C)CC=C[C@@H]1COc1cc2oc(=O)ccc2cc1)(CCC(=O)O)C
• Canonical SMILES: OC(=O)CC[C@]1(C)[C@H](C=CC[C@H]1C(=C)C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C23H26O5/c1-15(2)19-6-4-5-17(23(19,3)12-11-21(24)25)14-27-18-9-7-16-8-10-22(26)28-20(16)13-18/h4-5,7-10,13,17,19H,1,6,11-12,14H2,2-3H3,(H,24,25)/t17-,19+,23-/m1/s1
• InChIKey: UKEZTZMPUHUTIW-HFJQGTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,2S,6S)-1-methyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(1S,2S,6S)-1-methyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

Database IDs

• PubChem SID: 164261812
• PubChem CID: 7092595

CALCULATED PROPERTIES

• Acid pKa: 4.408141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0808966
• LogD (pH = 7.4): 1.32326
• Log P: 4.2049727
• Molar Refractivity: 108.2402 cm^3
• Polarizability: 41.456253 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Genuine Natural Compounds