13,14-bis(acetyloxy)-9-oxo-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-5-yl acetate

• ChemBase ID: 183072
• Molecular Formular: C21H14O9
• Molecular Mass: 410.33046
• Monoisotopic Mass: 410.06378203
• SMILES: c12c(oc3c2cc(c(c3)OC(=O)C)OC(=O)C)c2c(oc1=O)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc(c(c2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3
• InChIKey: XZTLRBKHOHDMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-bis(acetyloxy)-9-oxo-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-5-yl acetate
• IUPAC Traditional name: 13,14-bis(acetyloxy)-9-oxo-8,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-5-yl acetate

Database IDs

• PubChem SID: 164238982
• PubChem CID: 1040837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8262349
• LogD (pH = 7.4): 1.8262349
• Log P: 1.8262349
• Molar Refractivity: 99.0549 cm^3
• Polarizability: 40.83517 Å^3
• Polar Surface Area: 118.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds