[12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate

C20H21F5O5 — CID 59310478

IUPAC[12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate
SMILESCC(=O)OC12C(COC(OC(C)=O)(C(F)(F)F)C1(F)F)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C20H21F5O5/c1-8(26)29-17-13-6-12(15-10-3-4-11(5-10)16(13)15)14(17)7-28-19(18(17,21)22,20(23,24)25)30-9(2)27/h3-4,10-16H,5-7H2,1-2H3
InChIKeyIYTPWVQUWQSVCS-UHFFFAOYSA-N
MW436.37 g/mol
LogP3.48
Rot. Bonds2

About [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate

[12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate (PubChem CID 59310478) has the molecular formula C20H21F5O5 and a molecular weight of 436.37 g/mol. Its IUPAC name is [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate.

Molecular Properties

Compound Name[12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate
PubChem CID59310478
Molecular FormulaC20H21F5O5
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name[12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate
SMILESCC(=O)OC12C(COC(OC(C)=O)(C(F)(F)F)C1(F)F)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C20H21F5O5/c1-8(26)29-17-13-6-12(15-10-3-4-11(5-10)16(13)15)14(17)7-28-19(18(17,21)22,20(23,24)25)30-9(2)27/h3-4,10-16H,5-7H2,1-2H3
InChIKeyIYTPWVQUWQSVCS-UHFFFAOYSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate?
The IUPAC name of [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate (CID 59310478) is [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate.
What is the SMILES notation for [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate?
The canonical SMILES for [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate is CC(=O)OC12C(COC(OC(C)=O)(C(F)(F)F)C1(F)F)C1CC2C2C3C=CC(C3)C12.
What is the InChIKey of [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate?
The InChIKey is IYTPWVQUWQSVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5O5/c1-8(26)29-17-13-6-12(15-10-3-4-11(5-10)16(13)15)14(17)7-28-19(18(17,21)22,20(23,24)25)30-9(2)27/h3-4,10-16H,5-7H2,1-2H3.
What are the key properties of [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate?
[12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate has a molecular weight of 436.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-acetyloxy-13,13-difluoro-12-(trifluoromethyl)-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-en-14-yl] acetate is sourced from PubChem (CID 59310478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).