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

• ChemBase ID: 191712
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCOCC1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h12,15-17,19,22H,3-11,13-14H2,1-2H3/t15-,16+,17?,19+,21+/m0/s1
• InChIKey: UHKHUDBVTXBLLN-BTLTWMERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247622
• PubChem CID: 16397715

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2217203
• LogD (pH = 7.4): -0.12489027
• Log P: 2.0034585
• Molar Refractivity: 102.7669 cm^3
• Polarizability: 40.760136 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds