4-hydroxy-2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one

• ChemBase ID: 217619
• Molecular Formular: C19H22O4
• Molecular Mass: 314.37558
• Monoisotopic Mass: 314.15180918
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OC(CC1O)(C)C
• Canonical SMILES: OC1CC(C)(C)Oc2c1cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C19H22O4/c1-10-16-13(11-6-4-5-7-12(11)18(21)22-16)8-14-15(20)9-19(2,3)23-17(10)14/h8,15,20H,4-7,9H2,1-3H3
• InChIKey: BRGFMNKRRCZOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,2,12-trimethyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one
• IUPAC Traditional name: 4-hydroxy-2,2,12-trimethyl-3,4,6,7,8,9-hexahydro-1,11-dioxatetraphen-10-one

Database IDs

• PubChem SID: 164273529
• PubChem CID: 16407616

CALCULATED PROPERTIES

• Acid pKa: 14.12241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.13747
• LogD (pH = 7.4): 3.13747
• Log P: 3.13747
• Molar Refractivity: 87.5314 cm^3
• Polarizability: 33.8714 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