(2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate

C24H29F3O11 — CID 58445663

IUPAC(2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(F)(F)F)CC4C(=O)OC4CCOC4=O)OC3OC12
InChIInChI=1S/C24H29F3O11/c1-4-22(2,3)21(31)36-15-13-14(34-19(15)30)16-20(35-13)38-23(37-16)7-5-10(24(25,26)27)9-11(23)17(28)33-12-6-8-32-18(12)29/h10-16,20H,4-9H2,1-3H3
InChIKeyWRLRXGRDALANHE-UHFFFAOYSA-N
MW550.48 g/mol
LogP1.93
Rot. Bonds5

About (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate

(2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate (PubChem CID 58445663) has the molecular formula C24H29F3O11 and a molecular weight of 550.48 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate
PubChem CID58445663
Molecular FormulaC24H29F3O11
Molecular Weight550.48 g/mol
Exact Mass550.17
IUPAC Name(2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(F)(F)F)CC4C(=O)OC4CCOC4=O)OC3OC12
InChIInChI=1S/C24H29F3O11/c1-4-22(2,3)21(31)36-15-13-14(34-19(15)30)16-20(35-13)38-23(37-16)7-5-10(24(25,26)27)9-11(23)17(28)33-12-6-8-32-18(12)29/h10-16,20H,4-9H2,1-3H3
InChIKeyWRLRXGRDALANHE-UHFFFAOYSA-N
XLogP1.93
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate (CID 58445663) is (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate is CCC(C)(C)C(=O)OC1C(=O)OC2C3OC4(CCC(C(F)(F)F)CC4C(=O)OC4CCOC4=O)OC3OC12.
What is the InChIKey of (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate?
The InChIKey is WRLRXGRDALANHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O11/c1-4-22(2,3)21(31)36-15-13-14(34-19(15)30)16-20(35-13)38-23(37-16)7-5-10(24(25,26)27)9-11(23)17(28)33-12-6-8-32-18(12)29/h10-16,20H,4-9H2,1-3H3.
What are the key properties of (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate?
(2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 9-(2,2-dimethylbutanoyloxy)-10-oxo-5'-(trifluoromethyl)spiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,2'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58445663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).