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

• ChemBase ID: 204547
• Molecular Formular: C20H31NO5
• Molecular Mass: 365.46384
• Monoisotopic Mass: 365.2202231
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(CC1OCCO1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)CC1OCCO1
• InChI: InChI=1S/C20H31NO5/c1-19-4-3-5-20(12-25-20)16(19)8-13-14(18(22)26-15(13)9-19)10-21(2)11-17-23-6-7-24-17/h13-17H,3-12H2,1-2H3/t13-,14?,15-,16-,19-,20+/m1/s1
• InChIKey: MQJLEBPDEFQAAQ-MCUSIYPYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260457
• PubChem CID: 16401162

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52750987
• LogD (pH = 7.4): 1.2241071
• Log P: 1.8519303
• Molar Refractivity: 94.6893 cm^3
• Polarizability: 38.33104 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