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

• ChemBase ID: 211715
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c12c(c(cc(=O)o1)CCC)cc1c(c2)OC2(CC1)CCCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CCC3(Oc1c2)CCCCC3
• InChI: InChI=1S/C20H24O3/c1-2-6-14-12-19(21)22-18-13-17-15(11-16(14)18)7-10-20(23-17)8-4-3-5-9-20/h11-13H,2-10H2,1H3
• InChIKey: IWHOHDIAWNCDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267625
• PubChem CID: 4838951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0217166
• LogD (pH = 7.4): 5.0217166
• Log P: 5.0217166
• Molar Refractivity: 90.3102 cm^3
• Polarizability: 35.093426 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds