15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 196221
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=c1oc2c(c3c1CCCC3)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C20H22O3/c1-11-17-15(16(10-22-17)20(2,3)4)9-14-12-7-5-6-8-13(12)19(21)23-18(11)14/h9-10H,5-8H2,1-4H3
• InChIKey: BICXVIJTUDKKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 15-tert-butyl-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164252131
• PubChem CID: 907297

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1213174
• LogD (pH = 7.4): 5.1213174
• Log P: 5.1213174
• Molar Refractivity: 90.1357 cm^3
• Polarizability: 35.775288 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds