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

• ChemBase ID: 188083
• 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)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H31NO3/c1-15-7-6-10-23(2)12-21-17(11-19(15)23)18(22(25)27-21)14-24-13-16-8-4-5-9-20(16)26-3/h4-5,8-9,17-19,21,24H,1,6-7,10-14H2,2-3H3/t17-,18?,19?,21-,23-/m1/s1
• InChIKey: REYKQEWDDZDTTM-MRMDNLSOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243993
• PubChem CID: 16396962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8830534
• LogD (pH = 7.4): 2.4650059
• Log P: 3.82805
• Molar Refractivity: 105.6766 cm^3
• Polarizability: 42.174892 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