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

• ChemBase ID: 185603
• Molecular Formular: C25H30O5
• Molecular Mass: 410.5027
• Monoisotopic Mass: 410.20932406
• SMILES: [C@@]1([C@H](C(=CC[C@H]1C(=C)C)C)COc1cc2oc(=O)ccc2cc1)(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CC[C@]1(C)[C@@H](COc2ccc3c(c2)oc(=O)cc3)C(=CC[C@H]1C(=C)C)C
• InChI: InChI=1S/C25H30O5/c1-16(2)20-10-6-17(3)21(25(20,4)13-12-23(26)28-5)15-29-19-9-7-18-8-11-24(27)30-22(18)14-19/h6-9,11,14,20-21H,1,10,12-13,15H2,2-5H3/t20-,21-,25-/m0/s1
• InChIKey: OAUDKNYNNMXLHJ-WATLYSKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241513
• PubChem CID: 11873103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5942283
• LogD (pH = 7.4): 4.5942283
• Log P: 4.5942283
• Molar Refractivity: 117.2913 cm^3
• Polarizability: 45.391254 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds