[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

C22H33F3O6 — CID 123427697

IUPAC[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
SMILESCC(C)CC(C)(C(=O)OC1C(CC(=O)OCC(F)(F)F)CC2C(C)C(=O)OC21)C(C)C
InChIInChI=1S/C22H33F3O6/c1-11(2)9-21(6,12(3)4)20(28)31-17-14(8-16(26)29-10-22(23,24)25)7-15-13(5)19(27)30-18(15)17/h11-15,17-18H,7-10H2,1-6H3
InChIKeyFBYAOYBHPHZDSN-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.30
Rot. Bonds8

About [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

[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 (PubChem CID 123427697) has the molecular formula C22H33F3O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123427697
Molecular FormulaC22H33F3O6
Molecular Weight450.49 g/mol
Exact Mass450.22
IUPAC Name[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
SMILESCC(C)CC(C)(C(=O)OC1C(CC(=O)OCC(F)(F)F)CC2C(C)C(=O)OC21)C(C)C
InChIInChI=1S/C22H33F3O6/c1-11(2)9-21(6,12(3)4)20(28)31-17-14(8-16(26)29-10-22(23,24)25)7-15-13(5)19(27)30-18(15)17/h11-15,17-18H,7-10H2,1-6H3
InChIKeyFBYAOYBHPHZDSN-UHFFFAOYSA-N
XLogP4.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 5-(2,2-dimethylbutanoyloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 58445682
1,1,1,3,3,3-Hexafluoropropan-2-yl 5-(2-methyl-2-propan-2-ylpentanoyl)oxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 91174029
[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
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
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
[5-[3-(3-Cyclopentylpentan-3-yloxy)-3-oxopropyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2-ethyl-2,3-dimethylbutanoate
CID 123206231
[5-(2-Cyanoethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123283060
(3,5-Dimethyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2-methyl-2-propan-2-ylpentanoate
CID 123444161

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CC(C)(C(=O)OC1C(CC(=O)OCC(F)(F)F)CC2C(C)C(=O)OC21)C(C)C.
What is the InChIKey of [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?
The InChIKey is FBYAOYBHPHZDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3O6/c1-11(2)9-21(6,12(3)4)20(28)31-17-14(8-16(26)29-10-22(23,24)25)7-15-13(5)19(27)30-18(15)17/h11-15,17-18H,7-10H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 450.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123427697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).