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

• ChemBase ID: 218395
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12c(c3c(cc1c(cc(=O)o2)C)CCC1(O3)CCCCC1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(O)c1c(c2)CCC2(O1)CCCCC2
• InChI: InChI=1S/C18H20O4/c1-11-9-14(19)21-17-13(11)10-12-5-8-18(6-3-2-4-7-18)22-16(12)15(17)20/h9-10,20H,2-8H2,1H3
• InChIKey: NLCPWZUIGBMEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10'-hydroxy-6'-methyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• IUPAC Traditional name: 10'-hydroxy-6'-methyl-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

Database IDs

• PubChem SID: 164274305
• PubChem CID: 16408363

CALCULATED PROPERTIES

• Acid pKa: 10.764038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4790115
• LogD (pH = 7.4): 4.478828
• Log P: 4.479014
• Molar Refractivity: 83.0891 cm^3
• Polarizability: 32.025623 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds