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

• ChemBase ID: 182848
• Molecular Formular: C25H32O5
• Molecular Mass: 412.51858
• Monoisotopic Mass: 412.22497412
• SMILES: C1(=C(C)C)[C@@H]([C@@](COc2cc3oc(=O)ccc3cc2)([C@H](CC1)C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1
• InChIKey: LWKZASDDSMSRFV-ADSMNUKGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238758
• PubChem CID: 7075765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.97617
• LogD (pH = 7.4): 4.97617
• Log P: 4.97617
• Molar Refractivity: 117.1702 cm^3
• Polarizability: 45.63286 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds