15-tert-butyl-5-methoxy-11-methyl-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: 195454
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12c(c3c(c(=O)o1)cc(cc3)OC)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1C)occ2C(C)(C)C
• InChI: InChI=1S/C21H20O4/c1-11-18-16(17(10-24-18)21(2,3)4)9-14-13-7-6-12(23-5)8-15(13)20(22)25-19(11)14/h6-10H,1-5H3
• InChIKey: GRMQJDOZNNPUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-tert-butyl-5-methoxy-11-methyl-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-5-methoxy-11-methyl-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: 164251364
• PubChem CID: 907158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.985257
• LogD (pH = 7.4): 4.985257
• Log P: 4.985257
• Molar Refractivity: 95.9505 cm^3
• Polarizability: 39.083702 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds