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

• ChemBase ID: 204365
• Molecular Formular: C18H29NO4
• Molecular Mass: 323.42716
• Monoisotopic Mass: 323.20965841
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCCO
• Canonical SMILES: OCCCNCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C18H29NO4/c1-17-4-2-5-18(11-22-18)15(17)8-12-13(10-19-6-3-7-20)16(21)23-14(12)9-17/h12-15,19-20H,2-11H2,1H3/t12-,13?,14-,15-,17-,18+/m1/s1
• InChIKey: SHTWMNOBENSPNY-XURZYZGOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260275
• PubChem CID: 16401119

CALCULATED PROPERTIES

• Acid pKa: 15.933837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4060893
• LogD (pH = 7.4): -1.3775692
• Log P: 0.77833796
• Molar Refractivity: 85.6967 cm^3
• Polarizability: 34.591232 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds