8-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 204772
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C18H19NO6/c20-17-7-12(10-19-3-1-18(2-4-19)23-5-6-24-18)13-8-15-16(22-11-21-15)9-14(13)25-17/h7-9H,1-6,10-11H2
• InChIKey: NWDHWXWVZNGXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164260682
• PubChem CID: 1770316

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.075461105
• LogD (pH = 7.4): 1.5078574
• Log P: 1.7977535
• Molar Refractivity: 86.9968 cm^3
• Polarizability: 34.415142 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds