7-hydroxy-2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15)-tetraen-16-one

• ChemBase ID: 217722
• Molecular Formular: C18H20O4
• Molecular Mass: 300.349
• Monoisotopic Mass: 300.13615912
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)OC(CC1O)(C)C
• Canonical SMILES: OC1CC(C)(C)Oc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C18H20O4/c1-9-15-12(10-5-4-6-11(10)17(20)21-15)7-13-14(19)8-18(2,3)22-16(9)13/h7,14,19H,4-6,8H2,1-3H3
• InChIKey: OUPCWVFBGFLVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one
• IUPAC Traditional name: 7-hydroxy-2,5,5-trimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1,3(8),9,11(15)-tetraen-16-one

Database IDs

• PubChem SID: 164273632
• PubChem CID: 16407719

CALCULATED PROPERTIES

• Acid pKa: 14.122406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6929014
• LogD (pH = 7.4): 2.6929014
• Log P: 2.6929014
• Molar Refractivity: 82.9304 cm^3
• Polarizability: 32.032684 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