3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate

C30H54O6S3 — CID 59440691

IUPAC3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate
SMILESCCC(CC)(OC(=O)CSC)C1CC(C(CC)(CC)OC(=O)CSC)CC(C(CC)(CC)OC(=O)CSC)C1
InChIInChI=1S/C30H54O6S3/c1-10-28(11-2,34-25(31)19-37-7)22-16-23(29(12-3,13-4)35-26(32)20-38-8)18-24(17-22)30(14-5,15-6)36-27(33)21-39-9/h22-24H,10-21H2,1-9H3
InChIKeyMYBKHBHKDWKDMS-UHFFFAOYSA-N
MW606.96 g/mol
LogP7.41
Rot. Bonds18

About 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate

3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate (PubChem CID 59440691) has the molecular formula C30H54O6S3 and a molecular weight of 606.96 g/mol. Its IUPAC name is 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate.

Molecular Properties

Compound Name3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate
PubChem CID59440691
Molecular FormulaC30H54O6S3
Molecular Weight606.96 g/mol
Exact Mass606.31
IUPAC Name3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate
SMILESCCC(CC)(OC(=O)CSC)C1CC(C(CC)(CC)OC(=O)CSC)CC(C(CC)(CC)OC(=O)CSC)C1
InChIInChI=1S/C30H54O6S3/c1-10-28(11-2,34-25(31)19-37-7)22-16-23(29(12-3,13-4)35-26(32)20-38-8)18-24(17-22)30(14-5,15-6)36-27(33)21-39-9/h22-24H,10-21H2,1-9H3
InChIKeyMYBKHBHKDWKDMS-UHFFFAOYSA-N
XLogP7.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.96
LogP ≤ 57.41
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 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
The IUPAC name of 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate (CID 59440691) is 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate.
What is the SMILES notation for 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
The canonical SMILES for 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate is CCC(CC)(OC(=O)CSC)C1CC(C(CC)(CC)OC(=O)CSC)CC(C(CC)(CC)OC(=O)CSC)C1.
What is the InChIKey of 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
The InChIKey is MYBKHBHKDWKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O6S3/c1-10-28(11-2,34-25(31)19-37-7)22-16-23(29(12-3,13-4)35-26(32)20-38-8)18-24(17-22)30(14-5,15-6)36-27(33)21-39-9/h22-24H,10-21H2,1-9H3.
What are the key properties of 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate?
3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate has a molecular weight of 606.96 g/mol, XLogP of 7.41, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[3-(2-methylsulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-methylsulfanylacetate is sourced from PubChem (CID 59440691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).