(3aR,5R,8aR,9aR)-8a-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 188051
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCc3c(C1)cccc3)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C24H31NO3/c1-23-8-4-9-24(15-27-24)21(23)11-18-19(22(26)28-20(18)12-23)14-25-10-7-16-5-2-3-6-17(16)13-25/h2-3,5-6,18-21H,4,7-15H2,1H3/t18-,19?,20-,21?,23-,24+/m1/s1
• InChIKey: QRQMVOJVQOCKSG-YGCXETNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164243961
• PubChem CID: 16396951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46353963
• LogD (pH = 7.4): 2.1360636
• Log P: 3.5558898
• Molar Refractivity: 107.7559 cm^3
• Polarizability: 42.734245 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds