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

• ChemBase ID: 211233
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C19H29NO3/c1-18-5-4-6-19(12-22-19)16(18)9-13-14(11-20-7-2-3-8-20)17(21)23-15(13)10-18/h13-16H,2-12H2,1H3/t13-,14?,15-,16?,18-,19?/m1/s1
• InChIKey: JQYDLNMBBDOHSZ-JJGJTPHESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267143
• PubChem CID: 16403744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1921854
• LogD (pH = 7.4): 0.079254754
• Log P: 2.1973257
• Molar Refractivity: 87.3747 cm^3
• Polarizability: 35.0678 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds