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

• ChemBase ID: 189343
• Molecular Formular: C29H35BrO5
• Molecular Mass: 543.4892
• Monoisotopic Mass: 542.16678622
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)COC(=O)c1ccc(cc1)Br)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1COC(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C29H35BrO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3/t23-,25?,28+,29-/m0/s1
• InChIKey: WQSHYRPYEFFDFB-YCZWFDQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245253
• PubChem CID: 16397305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.6978445
• LogD (pH = 7.4): 7.6978445
• Log P: 7.6978445
• Molar Refractivity: 138.9114 cm^3
• Polarizability: 54.228584 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