16-tert-butyl-12-methyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 197358
• Molecular Formular: C21H24O3
• Molecular Mass: 324.41346
• Monoisotopic Mass: 324.17254463
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: Cc1c2oc(=O)c3c(c2cc2c1occ2C(C)(C)C)CCCCC3
• InChI: InChI=1S/C21H24O3/c1-12-18-16(17(11-23-18)21(2,3)4)10-15-13-8-6-5-7-9-14(13)20(22)24-19(12)15/h10-11H,5-9H2,1-4H3
• InChIKey: AXVANAFPFOQUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-tert-butyl-12-methyl-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-12-methyl-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: 164253268
• PubChem CID: 907500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.565886
• LogD (pH = 7.4): 5.565886
• Log P: 5.565886
• Molar Refractivity: 94.7367 cm^3
• Polarizability: 37.620308 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