(3aR,4aR,5R,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 205446
• Molecular Formular: C23H35NO3
• Molecular Mass: 373.5289
• Monoisotopic Mass: 373.26169399
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H]([C@]3(OC3)CCC1)C2)C)CNCCC1=CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCC1=CCCCC1)C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C23H35NO3/c1-22-9-5-10-23(15-26-23)20(22)12-17-18(21(25)27-19(17)13-22)14-24-11-8-16-6-3-2-4-7-16/h6,17-20,24H,2-5,7-15H2,1H3/t17-,18?,19-,20-,22-,23+/m1/s1
• InChIKey: FFEKTSIHIGFZST-OJCVUHJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,5R,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,4aR,5R,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164261356
• PubChem CID: 16401376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2645155
• LogD (pH = 7.4): 0.9627061
• Log P: 3.483799
• Molar Refractivity: 105.812 cm^3
• Polarizability: 42.18761 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds