[2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate

C22H23F3O9 — CID 58051920

IUPAC[2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(c4ccc(C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C22H23F3O9/c1-4-21(2,3)20(28)29-9-12(26)30-15-13-14(31-17(15)27)16-19(32-13)34-18(33-16)10-5-7-11(8-6-10)22(23,24)25/h5-8,13-16,18-19H,4,9H2,1-3H3
InChIKeyMTOBKRLPMSMTGZ-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.66
Rot. Bonds6

About [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate

[2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 58051920) has the molecular formula C22H23F3O9 and a molecular weight of 488.41 g/mol. Its IUPAC name is [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate
PubChem CID58051920
Molecular FormulaC22H23F3O9
Molecular Weight488.41 g/mol
Exact Mass488.13
IUPAC Name[2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(c4ccc(C(F)(F)F)cc4)OC3OC12
InChIInChI=1S/C22H23F3O9/c1-4-21(2,3)20(28)29-9-12(26)30-15-13-14(31-17(15)27)16-19(32-13)34-18(33-16)10-5-7-11(8-6-10)22(23,24)25/h5-8,13-16,18-19H,4,9H2,1-3H3
InChIKeyMTOBKRLPMSMTGZ-UHFFFAOYSA-N
XLogP2.66
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate (CID 58051920) is [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(c4ccc(C(F)(F)F)cc4)OC3OC12.
What is the InChIKey of [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is MTOBKRLPMSMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O9/c1-4-21(2,3)20(28)29-9-12(26)30-15-13-14(31-17(15)27)16-19(32-13)34-18(33-16)10-5-7-11(8-6-10)22(23,24)25/h5-8,13-16,18-19H,4,9H2,1-3H3.
What are the key properties of [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate?
[2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 488.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[10-oxo-4-[4-(trifluoromethyl)phenyl]-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58051920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).