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

• ChemBase ID: 208739
• Molecular Formular: C29H35NO2
• Molecular Mass: 429.5937
• Monoisotopic Mass: 429.26677937
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN(Cc1ccccc1)Cc1ccccc1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,16,21,24-25,27H,9-10,15,17-20H2,1-2H3/t21-,24+,25?,27+,29+/m0/s1
• InChIKey: OESKVACCFMXCQV-WFDGVTEWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264649
• PubChem CID: 16402401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7621567
• LogD (pH = 7.4): 4.274239
• Log P: 6.0353084
• Molar Refractivity: 130.1932 cm^3
• Polarizability: 51.139023 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds