(3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 185667
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CC(CCC1)(C)C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCCC(C1)(C)C)CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C22H31NO3/c1-14-17(24)7-10-22(4)9-6-15-16(20(25)26-19(15)18(14)22)12-23-11-5-8-21(2,3)13-23/h7,10,15-16,19H,5-6,8-9,11-13H2,1-4H3/t15-,16?,19-,22-/m0/s1
• InChIKey: YVEXKOLTDDJUNU-GHCZZKFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5a,9-dimethyl-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164241577
• PubChem CID: 16396363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44983482
• LogD (pH = 7.4): 2.0677984
• Log P: 3.6224918
• Molar Refractivity: 103.3456 cm^3
• Polarizability: 40.213825 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds