(3aR,5S,8aR,9aR)-3-({[(4-methoxyphenyl)methyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 187958
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](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/h6-9,11,15,18-19,21,24H,4-5,10,12-14H2,1-3H3/t15-,18+,19?,21+,23+/m0/s1
• InChIKey: TYAVZDOMPJDABU-STQQWSKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[(4-methoxyphenyl)methyl]amino}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-({[(4-methoxyphenyl)methyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164243868
• PubChem CID: 16396920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6517471
• LogD (pH = 7.4): 1.9559481
• Log P: 3.7701163
• Molar Refractivity: 106.7491 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