6'-butyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

• ChemBase ID: 210459
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: c12c(c(cc(=O)o1)CCCC)cc1c(c2)OC2(CC1)CCCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CCC3(Oc1c2)CCCCC3
• InChI: InChI=1S/C21H26O3/c1-2-3-7-15-13-20(22)23-19-14-18-16(12-17(15)19)8-11-21(24-18)9-5-4-6-10-21/h12-14H,2-11H2,1H3
• InChIKey: GKRZYSKXMVXJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-butyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• IUPAC Traditional name: 6'-butyl-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

Database IDs

• PubChem SID: 164266369
• PubChem CID: 1792318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.466285
• LogD (pH = 7.4): 5.466285
• Log P: 5.466285
• Molar Refractivity: 94.9112 cm^3
• Polarizability: 36.936268 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds