3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

• ChemBase ID: 126433
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: CC(C)c1c(c(c2c(c1)C1CC3C2(CCCC3(C)C)C(=O)O1)O)O
• Canonical SMILES: O=C1OC2CC3C1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C
• InChI: InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3
• InChIKey: XUSYGBPHQBWGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^1,^1^0.0^2,^7]hexadeca-2,4,6-trien-15-one
• IUPAC Traditional name: 3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^1,^1^0.0^2,^7]hexadeca-2,4,6-trien-15-one
• Synonyms: Carnosol

Database IDs

• CAS Number: 5957-80-2
• PubChem SID: 162220767
• PubChem CID: 2579; 442009
• Wikipedia Title: Carnosol

CALCULATED PROPERTIES

• Acid pKa: 9.185076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.575205
• LogD (pH = 7.4): 4.5682764
• Log P: 4.575294
• Molar Refractivity: 91.4291 cm^3
• Polarizability: 35.81472 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true