(3aS,4aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 200796
• Molecular Formular: C22H33NO5
• Molecular Mass: 391.50112
• Monoisotopic Mass: 391.23587316
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC3(CC1)OCCO3)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C22H33NO5/c1-14-4-3-5-15-12-17-18(19(24)21(14,15)2)16(20(25)28-17)13-23-8-6-22(7-9-23)26-10-11-27-22/h5,14,16-19,24H,3-4,6-13H2,1-2H3/t14?,16?,17-,18-,19?,21-/m1/s1
• InChIKey: NIQPEHCERNDLQS-DEDNLOCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-4-hydroxy-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aS,4aR,9aR)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-4-hydroxy-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164256706
• PubChem CID: 16399716

CALCULATED PROPERTIES

• Acid pKa: 14.307274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9908553
• LogD (pH = 7.4): 0.7026863
• Log P: 2.0608983
• Molar Refractivity: 104.2825 cm^3
• Polarizability: 41.684566 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds