3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-ol

• ChemBase ID: 187945
• Molecular Formular: C17H22O2
• Molecular Mass: 258.35538
• Monoisotopic Mass: 258.16197994
• SMILES: C12=C(C(Oc3c1c(cc(c3)C)O)(C)C)CCC(C2)C
• Canonical SMILES: CC1CCC2=C(C1)c1c(O)cc(cc1OC2(C)C)C
• InChI: InChI=1S/C17H22O2/c1-10-5-6-13-12(7-10)16-14(18)8-11(2)9-15(16)19-17(13,3)4/h8-10,18H,5-7H2,1-4H3
• InChIKey: WIVRCLNIDINBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-ol
• IUPAC Traditional name: 3,6,6,9-tetramethyl-7H,8H,9H,10H-cyclohexa[c]chromen-1-ol

Database IDs

• PubChem SID: 164243855
• PubChem CID: 293175

CALCULATED PROPERTIES

• Acid pKa: 9.39266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.338856
• LogD (pH = 7.4): 4.334544
• Log P: 4.3389115
• Molar Refractivity: 77.9859 cm^3
• Polarizability: 30.173498 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds