(3aR,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 193478
• Molecular Formular: C22H33NO4
• Molecular Mass: 375.50172
• Monoisotopic Mass: 375.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC3(CC1)OCCO3)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C22H33NO4/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)27-19)14-23-8-6-22(7-9-23)25-10-11-26-22/h16-19H,1,3-14H2,2H3/t16-,17?,18?,19-,21-/m1/s1
• InChIKey: PAXXEMKFBLFNJK-UCMFBROFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164249388
• PubChem CID: 16398110

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04384034
• LogD (pH = 7.4): 1.567745
• Log P: 3.3080864
• Molar Refractivity: 101.7933 cm^3
• Polarizability: 41.045822 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds