(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate

C21H30F2O6S — CID 174261265

IUPAC(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
SMILESCCC1(OC(=O)C2C(C)CC3C(C(C)OC(=O)C(F)(F)S)OC(=O)C32)CCCCC1
InChIInChI=1S/C21H30F2O6S/c1-4-20(8-6-5-7-9-20)29-18(25)14-11(2)10-13-15(14)17(24)28-16(13)12(3)27-19(26)21(22,23)30/h11-16,30H,4-10H2,1-3H3
InChIKeyYXFDCYQIDBPFQE-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.91
Rot. Bonds6

About (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate

(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate (PubChem CID 174261265) has the molecular formula C21H30F2O6S and a molecular weight of 448.53 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
PubChem CID174261265
Molecular FormulaC21H30F2O6S
Molecular Weight448.53 g/mol
Exact Mass448.17
IUPAC Name(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
SMILESCCC1(OC(=O)C2C(C)CC3C(C(C)OC(=O)C(F)(F)S)OC(=O)C32)CCCCC1
InChIInChI=1S/C21H30F2O6S/c1-4-20(8-6-5-7-9-20)29-18(25)14-11(2)10-13-15(14)17(24)28-16(13)12(3)27-19(26)21(22,23)30/h11-16,30H,4-10H2,1-3H3
InChIKeyYXFDCYQIDBPFQE-UHFFFAOYSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The IUPAC name of (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate (CID 174261265) is (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate.
What is the SMILES notation for (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The canonical SMILES for (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate is CCC1(OC(=O)C2C(C)CC3C(C(C)OC(=O)C(F)(F)S)OC(=O)C32)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The InChIKey is YXFDCYQIDBPFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O6S/c1-4-20(8-6-5-7-9-20)29-18(25)14-11(2)10-13-15(14)17(24)28-16(13)12(3)27-19(26)21(22,23)30/h11-16,30H,4-10H2,1-3H3.
What are the key properties of (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
(1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 1-[1-(2,2-difluoro-2-sulfanylacetyl)oxyethyl]-5-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate is sourced from PubChem (CID 174261265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).