(3aR,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 212092
• Molecular Formular: C21H33NO2
• Molecular Mass: 331.49222
• Monoisotopic Mass: 331.2511293
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCCC1)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO2/c1-15-8-7-9-21(2)13-19-16(12-18(15)21)17(20(23)24-19)14-22-10-5-3-4-6-11-22/h16-17,19H,3-14H2,1-2H3/t16-,17?,19-,21-/m1/s1
• InChIKey: TXVCKPLAKGEHSN-GHWSDNEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164268002
• PubChem CID: 16404245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38323033
• LogD (pH = 7.4): 1.3384115
• Log P: 3.8376393
• Molar Refractivity: 97.4444 cm^3
• Polarizability: 38.54617 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