[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate

C18H21F3O9 — CID 58445734

IUPAC[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC(C)(C4CCOC4=O)OC3OC12)C(F)(F)F
InChIInChI=1S/C18H21F3O9/c1-4-16(2,18(19,20)21)15(24)28-10-8-9(26-13(10)23)11-14(27-8)30-17(3,29-11)7-5-6-25-12(7)22/h7-11,14H,4-6H2,1-3H3
InChIKeyWVXUMTKEHSOLRY-UHFFFAOYSA-N
MW438.35 g/mol
LogP1.22
Rot. Bonds4

About [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate

[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58445734) has the molecular formula C18H21F3O9 and a molecular weight of 438.35 g/mol. Its IUPAC name is [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58445734
Molecular FormulaC18H21F3O9
Molecular Weight438.35 g/mol
Exact Mass438.11
IUPAC Name[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1C(=O)OC2C3OC(C)(C4CCOC4=O)OC3OC12)C(F)(F)F
InChIInChI=1S/C18H21F3O9/c1-4-16(2,18(19,20)21)15(24)28-10-8-9(26-13(10)23)11-14(27-8)30-17(3,29-11)7-5-6-25-12(7)22/h7-11,14H,4-6H2,1-3H3
InChIKeyWVXUMTKEHSOLRY-UHFFFAOYSA-N
XLogP1.22
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58445734) is [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1C(=O)OC2C3OC(C)(C4CCOC4=O)OC3OC12)C(F)(F)F.
What is the InChIKey of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is WVXUMTKEHSOLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O9/c1-4-16(2,18(19,20)21)15(24)28-10-8-9(26-13(10)23)11-14(27-8)30-17(3,29-11)7-5-6-25-12(7)22/h7-11,14H,4-6H2,1-3H3.
What are the key properties of [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate?
[4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 438.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-10-oxo-4-(2-oxooxolan-3-yl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58445734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).