[4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate

C22H35F3O4 — CID 91264292

IUPAC[4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1C(CCC(F)(F)F)C(C)C2CC(=O)OC21)C(C)(C)C
InChIInChI=1S/C22H35F3O4/c1-12(2)11-21(7,20(4,5)6)19(27)29-17-14(8-9-22(23,24)25)13(3)15-10-16(26)28-18(15)17/h12-15,17-18H,8-11H2,1-7H3
InChIKeyGOJBNLXIFREVJU-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.54
Rot. Bonds6

About [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate

[4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 91264292) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID91264292
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name[4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1C(CCC(F)(F)F)C(C)C2CC(=O)OC21)C(C)(C)C
InChIInChI=1S/C22H35F3O4/c1-12(2)11-21(7,20(4,5)6)19(27)29-17-14(8-9-22(23,24)25)13(3)15-10-16(26)28-18(15)17/h12-15,17-18H,8-11H2,1-7H3
InChIKeyGOJBNLXIFREVJU-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate with MolForge

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Related Compounds

[6-Oxo-7-(trifluoromethyl)-5-oxatricyclo[5.2.1.04,8]decan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 91277147
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-3-oxo-1-[1-(2,4,4-trimethyl-2-propan-2-ylpentanoyl)oxyethyl]-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 91539731
[3-Methyl-2-oxo-5-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123427697
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,3-dimethylbutanoyloxy)ethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 132011197
1,1,1,3,3,3-hexafluoropropan-2-yl 3-ethyl-6-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 144355901
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[1-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl]-5-methyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 145055455
[2-Oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-iodobutanoate
CID 155323518
(5,6a-dimethyl-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
CID 59302284
1-(3-Oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 68177905
(3a,5-dimethyl-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-1-yl)methyl 2,2-dimethylbutanoate
CID 68272723
[(1R)-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylbutanoate
CID 89748107
1-(3-Oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-yl)ethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89762754

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate (CID 91264292) is [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate is CC(C)CC(C)(C(=O)OC1C(CCC(F)(F)F)C(C)C2CC(=O)OC21)C(C)(C)C.
What is the InChIKey of [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is GOJBNLXIFREVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-12(2)11-21(7,20(4,5)6)19(27)29-17-14(8-9-22(23,24)25)13(3)15-10-16(26)28-18(15)17/h12-15,17-18H,8-11H2,1-7H3.
What are the key properties of [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate?
[4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 420.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-oxo-5-(3,3,3-trifluoropropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 91264292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).