[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate

C20H25F5O7 — CID 59310349

IUPAC[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)OCC1OC(OC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)C1(C)OC(C)=O
InChIInChI=1S/C20H25F5O7/c1-11(2)15(27)29-10-14-17(4,30-12(3)26)18(21,22)19(31-14,20(23,24)25)32-16(28)13-8-6-5-7-9-13/h13-14H,1,5-10H2,2-4H3
InChIKeyCDMFDMLLZSTNQX-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.84
Rot. Bonds6

About [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate

[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate (PubChem CID 59310349) has the molecular formula C20H25F5O7 and a molecular weight of 472.40 g/mol. Its IUPAC name is [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate
PubChem CID59310349
Molecular FormulaC20H25F5O7
Molecular Weight472.40 g/mol
Exact Mass472.15
IUPAC Name[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate
SMILESC=C(C)C(=O)OCC1OC(OC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)C1(C)OC(C)=O
InChIInChI=1S/C20H25F5O7/c1-11(2)15(27)29-10-14-17(4,30-12(3)26)18(21,22)19(31-14,20(23,24)25)32-16(28)13-8-6-5-7-9-13/h13-14H,1,5-10H2,2-4H3
InChIKeyCDMFDMLLZSTNQX-UHFFFAOYSA-N
XLogP3.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate
CID 59310403
[3,3-difluoro-4-hydroxy-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] 2-methylpropanoate
CID 59310426
[3-fluoro-3-(fluoromethyl)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141277181
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
CID 59310433
[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
CID 89073253
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576
1,4,6-trioxaspiro[4.4]nonan-3-ylmethyl 2-methylprop-2-enoate
CID 86029042
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate (CID 59310349) is [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate is C=C(C)C(=O)OCC1OC(OC(=O)C2CCCCC2)(C(F)(F)F)C(F)(F)C1(C)OC(C)=O.
What is the InChIKey of [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate?
The InChIKey is CDMFDMLLZSTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F5O7/c1-11(2)15(27)29-10-14-17(4,30-12(3)26)18(21,22)19(31-14,20(23,24)25)32-16(28)13-8-6-5-7-9-13/h13-14H,1,5-10H2,2-4H3.
What are the key properties of [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate?
[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate has a molecular weight of 472.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 59310349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).