(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 190486
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCOCC1)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C19H29NO3/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)23-17)12-20-6-8-22-9-7-20/h14-17H,1,3-12H2,2H3/t14-,15?,16+,17-,19-/m1/s1
• InChIKey: YEGTXKOAAYOPAP-IRMFEDLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164246396
• PubChem CID: 16397537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6582687
• LogD (pH = 7.4): 2.1858132
• Log P: 2.4257956
• Molar Refractivity: 88.97 cm^3
• Polarizability: 35.550705 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds