16-tert-butyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 197322
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: c12c3c(oc(=O)c1CCCCC2)cc1c(c(co1)C(C)(C)C)c3
• Canonical SMILES: O=c1oc2cc3occ(c3cc2c2c1CCCCC2)C(C)(C)C
• InChI: InChI=1S/C20H22O3/c1-20(2,3)16-11-22-17-10-18-14(9-15(16)17)12-7-5-4-6-8-13(12)19(21)23-18/h9-11H,4-8H2,1-3H3
• InChIKey: HAWMIABONXAMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-tert-butyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 16-tert-butyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164253232
• PubChem CID: 907496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0524645
• LogD (pH = 7.4): 5.0524645
• Log P: 5.0524645
• Molar Refractivity: 89.6955 cm^3
• Polarizability: 35.852673 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