15-tert-butyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

• ChemBase ID: 196899
• Molecular Formular: C19H16O3
• Molecular Mass: 292.32854
• Monoisotopic Mass: 292.10994437
• SMILES: c1(c2c(oc1)cc1c(c3c(c(=O)o1)cccc3)c2)C(C)(C)C
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C19H16O3/c1-19(2,3)15-10-21-16-9-17-13(8-14(15)16)11-6-4-5-7-12(11)18(20)22-17/h4-10H,1-3H3
• InChIKey: ZSLJSDYXDQOLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-tert-butyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one
• IUPAC Traditional name: 15-tert-butyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,10,12(16),14-heptaen-8-one

Database IDs

• PubChem SID: 164252809
• PubChem CID: 907417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.629507
• LogD (pH = 7.4): 4.629507
• Log P: 4.629507
• Molar Refractivity: 84.4461 cm^3
• Polarizability: 34.83512 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds