methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(4-methylbenzoyloxy)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase ID: 188600
• Molecular Formular: C30H38O5
• Molecular Mass: 478.61972
• Monoisotopic Mass: 478.27192432
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)COC(=O)c1ccc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1COC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H38O5/c1-20-7-10-23(11-8-20)27(31)35-19-25-22(15-18-34-25)12-13-24-21(2)9-14-26-29(24,3)16-6-17-30(26,4)28(32)33-5/h7-8,10-11,15,18,24,26H,2,6,9,12-14,16-17,19H2,1,3-5H3/t24-,26?,29+,30-/m0/s1
• InChIKey: PIGONDGFOLZMGF-VNRSTCIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(4-methylbenzoyloxy)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(4-methylbenzoyloxy)methyl]furan-3-yl}ethyl)-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

Database IDs

• PubChem SID: 164244510
• PubChem CID: 16397147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4425135
• LogD (pH = 7.4): 7.4425135
• Log P: 7.4425135
• Molar Refractivity: 136.3298 cm^3
• Polarizability: 53.259747 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds