(3aR,4aR,8aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 202568
• Molecular Formular: C22H33NO5
• Molecular Mass: 391.50112
• Monoisotopic Mass: 391.23587316
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC3(CC1)OCCO3)C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C22H33NO5/c1-20-3-2-4-21(14-27-21)18(20)11-15-16(19(24)28-17(15)12-20)13-23-7-5-22(6-8-23)25-9-10-26-22/h15-18H,2-14H2,1H3/t15-,16?,17-,18-,20-,21?/m1/s1
• InChIKey: XVDXBMQNQDUWHS-MMVRQREWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258478
• PubChem CID: 16400231

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7969859
• LogD (pH = 7.4): 0.7418708
• Log P: 2.4553185
• Molar Refractivity: 101.7315 cm^3
• Polarizability: 41.281143 Å^3
• Polar Surface Area: 60.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds