2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate

C26H46O6S3 — CID 59440698

IUPAC2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate
SMILESCCC(CC)(OC(=O)CSC)C1CC(C(C)(C)OC(=O)CSC)CC(C(C)(C)OC(=O)CSC)C1
InChIInChI=1S/C26H46O6S3/c1-10-26(11-2,32-23(29)17-35-9)20-13-18(24(3,4)30-21(27)15-33-7)12-19(14-20)25(5,6)31-22(28)16-34-8/h18-20H,10-17H2,1-9H3
InChIKeyZPONZVAINMUUOD-UHFFFAOYSA-N
MW550.85 g/mol
LogP5.85
Rot. Bonds14

About 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate

2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate (PubChem CID 59440698) has the molecular formula C26H46O6S3 and a molecular weight of 550.85 g/mol. Its IUPAC name is 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate.

Molecular Properties

Compound Name2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate
PubChem CID59440698
Molecular FormulaC26H46O6S3
Molecular Weight550.85 g/mol
Exact Mass550.25
IUPAC Name2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate
SMILESCCC(CC)(OC(=O)CSC)C1CC(C(C)(C)OC(=O)CSC)CC(C(C)(C)OC(=O)CSC)C1
InChIInChI=1S/C26H46O6S3/c1-10-26(11-2,32-23(29)17-35-9)20-13-18(24(3,4)30-21(27)15-33-7)12-19(14-20)25(5,6)31-22(28)16-34-8/h18-20H,10-17H2,1-9H3
InChIKeyZPONZVAINMUUOD-UHFFFAOYSA-N
XLogP5.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate?
The IUPAC name of 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate (CID 59440698) is 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate.
What is the SMILES notation for 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate?
The canonical SMILES for 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate is CCC(CC)(OC(=O)CSC)C1CC(C(C)(C)OC(=O)CSC)CC(C(C)(C)OC(=O)CSC)C1.
What is the InChIKey of 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate?
The InChIKey is ZPONZVAINMUUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6S3/c1-10-26(11-2,32-23(29)17-35-9)20-13-18(24(3,4)30-21(27)15-33-7)12-19(14-20)25(5,6)31-22(28)16-34-8/h18-20H,10-17H2,1-9H3.
What are the key properties of 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate?
2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate has a molecular weight of 550.85 g/mol, XLogP of 5.85, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-methylsulfanylacetyl)oxypentan-3-yl]-5-[2-(2-methylsulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-methylsulfanylacetate is sourced from PubChem (CID 59440698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).