(3aR,8aR,9aR)-3-({[(4-methoxyphenyl)methyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 193239
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H31NO3/c1-15-5-4-10-23(2)12-21-18(11-20(15)23)19(22(25)27-21)14-24-13-16-6-8-17(26-3)9-7-16/h6-9,18-21,24H,1,4-5,10-14H2,2-3H3/t18-,19?,20?,21-,23-/m1/s1
• InChIKey: ITHDPGAXOGNXMB-JIUKSFBLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249149
• PubChem CID: 16398040

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7160611
• LogD (pH = 7.4): 2.0377972
• Log P: 3.82805
• Molar Refractivity: 105.6766 cm^3
• Polarizability: 42.17465 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds