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

• ChemBase ID: 208304
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c12c(c(cc(=O)o1)CC)cc1c(c2)OC2(CC1)CCCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CCC3(Oc1c2)CCCCC3
• InChI: InChI=1S/C19H22O3/c1-2-13-11-18(20)21-17-12-16-14(10-15(13)17)6-9-19(22-16)7-4-3-5-8-19/h10-12H,2-9H2,1H3
• InChIKey: MOQCGYZMQBOMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264214
• PubChem CID: 1783403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.577148
• LogD (pH = 7.4): 4.577148
• Log P: 4.577148
• Molar Refractivity: 85.7092 cm^3
• Polarizability: 33.25102 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds