(3aR,5S,8aR,9aR)-3-({[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188177
• Molecular Formular: C27H37NO4
• Molecular Mass: 439.58698
• Monoisotopic Mass: 439.27225867
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)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[C@@H]1C
• InChI: InChI=1S/C27H37NO4/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/h5-7,10-11,13,17,19-20,22-24,28H,8-9,12,14-16H2,1-4H3/t17-,19+,20?,22-,23+,24-,27+/m0/s1
• InChIKey: OHPNSNVEQOAVGJ-HREKMSGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]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-({[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244087
• PubChem CID: 16396994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6106316
• LogD (pH = 7.4): 3.3022866
• Log P: 4.369542
• Molar Refractivity: 124.4179 cm^3
• Polarizability: 49.515984 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