[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane

C35H50F10O11Si — CID 159144457

IUPAC[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane
SMILESCC1(OC(=O)C2CC3C=CC2C3)COC(O)(C(F)(F)F)C1(F)F.CC1(OC(=O)C2CC3CCC2C3)COC(O)(C(F)(F)F)C1(F)F.CCO[Si](C)(OCC)OCC
InChIInChI=1S/C14H17F5O4.C14H15F5O4.C7H18O3Si/c2*1-11(6-22-13(21,12(11,15)16)14(17,18)19)23-10(20)9-5-7-2-3-8(9)4-7;1-5-8-11(4,9-6-2)10-7-3/h7-9,21H,2-6H2,1H3;2-3,7-9,21H,4-6H2,1H3;5-7H2,1-4H3
InChIKeyKIMSZMIKAATUBR-UHFFFAOYSA-N
MW864.84 g/mol
LogP6.72
Rot. Bonds10

About [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane

[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane (PubChem CID 159144457) has the molecular formula C35H50F10O11Si and a molecular weight of 864.84 g/mol. Its IUPAC name is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane.

Molecular Properties

Compound Name[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane
PubChem CID159144457
Molecular FormulaC35H50F10O11Si
Molecular Weight864.84 g/mol
Exact Mass864.30
IUPAC Name[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane
SMILESCC1(OC(=O)C2CC3C=CC2C3)COC(O)(C(F)(F)F)C1(F)F.CC1(OC(=O)C2CC3CCC2C3)COC(O)(C(F)(F)F)C1(F)F.CCO[Si](C)(OCC)OCC
InChIInChI=1S/C14H17F5O4.C14H15F5O4.C7H18O3Si/c2*1-11(6-22-13(21,12(11,15)16)14(17,18)19)23-10(20)9-5-7-2-3-8(9)4-7;1-5-8-11(4,9-6-2)10-7-3/h7-9,21H,2-6H2,1H3;2-3,7-9,21H,4-6H2,1H3;5-7H2,1-4H3
InChIKeyKIMSZMIKAATUBR-UHFFFAOYSA-N
XLogP6.72
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.84
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane?
The IUPAC name of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane (CID 159144457) is [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane.
What is the SMILES notation for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane?
The canonical SMILES for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane is CC1(OC(=O)C2CC3C=CC2C3)COC(O)(C(F)(F)F)C1(F)F.CC1(OC(=O)C2CC3CCC2C3)COC(O)(C(F)(F)F)C1(F)F.CCO[Si](C)(OCC)OCC.
What is the InChIKey of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane?
The InChIKey is KIMSZMIKAATUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O4.C14H15F5O4.C7H18O3Si/c2*1-11(6-22-13(21,12(11,15)16)14(17,18)19)23-10(20)9-5-7-2-3-8(9)4-7;1-5-8-11(4,9-6-2)10-7-3/h7-9,21H,2-6H2,1H3;2-3,7-9,21H,4-6H2,1H3;5-7H2,1-4H3.
What are the key properties of [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane?
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane has a molecular weight of 864.84 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]heptane-2-carboxylate;[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;triethoxy(methyl)silane is sourced from PubChem (CID 159144457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).