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

• ChemBase ID: 212867
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1occc1)CC1OCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN(Cc1ccco1)CC1CCCO1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C25H35NO4/c1-17-6-3-9-25(2)13-23-20(12-22(17)25)21(24(27)30-23)16-26(14-18-7-4-10-28-18)15-19-8-5-11-29-19/h4,7,10,12,17,19-21,23H,3,5-6,8-9,11,13-16H2,1-2H3/t17-,19?,20+,21?,23+,25+/m0/s1
• InChIKey: YSZZLAPSDPZFFH-LJSSWGNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268777
• PubChem CID: 16404712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88204587
• LogD (pH = 7.4): 2.6259825
• Log P: 3.7896712
• Molar Refractivity: 116.2262 cm^3
• Polarizability: 45.691097 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds