(3aR,5S,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 210804
• Molecular Formular: C22H35NO2
• Molecular Mass: 345.5188
• Monoisotopic Mass: 345.26677937
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CC(CCC1)(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC(C1)(C)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C22H35NO2/c1-15-7-5-9-22(4)12-19-16(11-18(15)22)17(20(24)25-19)13-23-10-6-8-21(2,3)14-23/h11,15-17,19H,5-10,12-14H2,1-4H3/t15-,16+,17?,19+,22+/m0/s1
• InChIKey: OCWMOVOEHOFLTA-DUXFLKNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164266714
• PubChem CID: 16403496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7712029
• LogD (pH = 7.4): 1.9757022
• Log P: 4.1797023
• Molar Refractivity: 101.9797 cm^3
• Polarizability: 40.390057 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds