(3aR,8aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 187049
• Molecular Formular: C27H37NO5
• Molecular Mass: 455.58638
• Monoisotopic Mass: 455.26717329
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H37NO5/c1-16-18-11-22(31-4)21(30-3)10-17(18)6-9-28(16)14-20-19-12-24-26(2,13-23(19)33-25(20)29)7-5-8-27(24)15-32-27/h10-11,16,19-20,23-24H,5-9,12-15H2,1-4H3/t16-,19+,20?,23+,24?,26+,27?/m0/s1
• InChIKey: UCSAOIGRLWQSRE-ZWAPTZHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164242959
• PubChem CID: 16396724

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8754097
• LogD (pH = 7.4): 2.6416
• Log P: 3.6571224
• Molar Refractivity: 125.1011 cm^3
• Polarizability: 49.61874 Å^3
• Polar Surface Area: 60.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds