3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

• ChemBase ID: 193748
• Molecular Formular: C24H30O5
• Molecular Mass: 398.492
• Monoisotopic Mass: 398.20932406
• SMILES: C1(=C(C)C)[C@@H]([C@@](COc2cc3oc(=O)ccc3cc2)([C@H](CC1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1
• InChIKey: CVWWNYPTZYQCSE-YFBXQHAESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249658
• PubChem CID: 7082474

CALCULATED PROPERTIES

• Acid pKa: 4.4932647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7840574
• LogD (pH = 7.4): 2.0158563
• Log P: 4.830276
• Molar Refractivity: 112.4011 cm^3
• Polarizability: 43.538963 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds