(3aR,8aR,9aR)-3-({[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188088
• Molecular Formular: C27H35NO4
• Molecular Mass: 437.5711
• Monoisotopic Mass: 437.25660861
• SMILES: C12=C[C@@H]3C(C(=O)O[C@@H]3C[C@]1(CCC=C2C)C)CN[C@@H]1[C@@H](OC(OC1)(C)C)c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@H]1COC(O[C@H]1c1ccccc1)(C)C)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C27H35NO4/c1-17-9-8-12-27(4)14-23-19(13-21(17)27)20(25(29)31-23)15-28-22-16-30-26(2,3)32-24(22)18-10-6-5-7-11-18/h5-7,9-11,13,19-20,22-24,28H,8,12,14-16H2,1-4H3/t19-,20?,22+,23-,24+,27-/m1/s1
• InChIKey: GUHALLWLYNNCQT-ZUGONVEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino}methyl)-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164243998
• PubChem CID: 16396964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2050575
• LogD (pH = 7.4): 2.8967142
• Log P: 3.9639628
• Molar Refractivity: 125.2679 cm^3
• Polarizability: 49.27542 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds