6,6-dimethyl-16',18'-dioxa-2',4'-diazaspiro[1,5-dioxane-3,9'-pentacyclo[11.7.0.03,11.04,8.015,19]icosane]-1',3'(11'),12',14',19'-pentaene-2,4-dione

• ChemBase ID: 217815
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: C12(C(=O)OC(OC1=O)(C)C)C1N(c3nc4c(cc3C2)cc2c(c4)OCO2)CCC1
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C21Cc1cc3cc4OCOc4cc3nc1N1C2CCC1
• InChI: InChI=1S/C21H20N2O6/c1-20(2)28-18(24)21(19(25)29-20)9-12-6-11-7-14-15(27-10-26-14)8-13(11)22-17(12)23-5-3-4-16(21)23/h6-8,16H,3-5,9-10H2,1-2H3
• InChIKey: KGBPAIQVDRXPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-16',18'-dioxa-2',4'-diazaspiro[1,5-dioxane-3,9'-pentacyclo[11.7.0.0^3,^1^1.0^4,^8.0^1^5,^1^9]icosane]-1',3'(11'),12',14',19'-pentaene-2,4-dione
• IUPAC Traditional name: 6,6-dimethyl-16',18'-dioxa-2',4'-diazaspiro[1,5-dioxane-3,9'-pentacyclo[11.7.0.0^3,^1^1.0^4,^8.0^1^5,^1^9]icosane]-1',3'(11'),12',14',19'-pentaene-2,4-dione

Database IDs

• PubChem SID: 164273725
• PubChem CID: 16407809

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.786062
• LogD (pH = 7.4): 3.2307067
• Log P: 3.2409756
• Molar Refractivity: 100.157 cm^3
• Polarizability: 40.178593 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds