(3aR,4aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 203637
• Molecular Formular: C23H33NO4
• Molecular Mass: 387.51242
• Monoisotopic Mass: 387.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CNC(CCc1occc1)C
• Canonical SMILES: CC(NCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2)CCc1ccco1
• InChI: InChI=1S/C23H33NO4/c1-15(6-7-16-5-3-10-26-16)24-13-18-17-11-20-22(2,12-19(17)28-21(18)25)8-4-9-23(20)14-27-23/h3,5,10,15,17-20,24H,4,6-9,11-14H2,1-2H3/t15?,17-,18?,19-,20-,22-,23?/m1/s1
• InChIKey: SSCYZNWHTIRQSX-GAWSNVGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164259547
• PubChem CID: 16400840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014203752
• LogD (pH = 7.4): 0.88826185
• Log P: 3.1870975
• Molar Refractivity: 105.4713 cm^3
• Polarizability: 42.182476 Å^3
• Polar Surface Area: 64.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds