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

• ChemBase ID: 189067
• Molecular Formular: C29H36O5
• Molecular Mass: 464.59314
• Monoisotopic Mass: 464.25627425
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)COC(=O)c1ccccc1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1COC(=O)c1ccccc1)C
• InChI: InChI=1S/C29H36O5/c1-20-11-14-25-28(2,16-8-17-29(25,3)27(31)32-4)23(20)13-12-21-15-18-33-24(21)19-34-26(30)22-9-6-5-7-10-22/h5-7,9-10,15,18,23,25H,1,8,11-14,16-17,19H2,2-4H3/t23-,25?,28+,29-/m0/s1
• InChIKey: NLWIDYSIBNZSQY-YCZWFDQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244977
• PubChem CID: 16397242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.929092
• LogD (pH = 7.4): 6.929092
• Log P: 6.929092
• Molar Refractivity: 131.2886 cm^3
• Polarizability: 51.49537 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