1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate

C22H35NO8S — CID 126713758

IUPAC1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate
SMILESCC(OC(=O)NCCSC(=O)OC(C)OC(=O)C1CCCCC1)OC(=O)C1CCCCC1
InChIInChI=1S/C22H35NO8S/c1-15(28-19(24)17-9-5-3-6-10-17)30-21(26)23-13-14-32-22(27)31-16(2)29-20(25)18-11-7-4-8-12-18/h15-18H,3-14H2,1-2H3,(H,23,26)
InChIKeyYOMXQYISCORMGS-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.52
Rot. Bonds9

About 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate

1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate (PubChem CID 126713758) has the molecular formula C22H35NO8S and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate
PubChem CID126713758
Molecular FormulaC22H35NO8S
Molecular Weight473.59 g/mol
Exact Mass473.21
IUPAC Name1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate
SMILESCC(OC(=O)NCCSC(=O)OC(C)OC(=O)C1CCCCC1)OC(=O)C1CCCCC1
InChIInChI=1S/C22H35NO8S/c1-15(28-19(24)17-9-5-3-6-10-17)30-21(26)23-13-14-32-22(27)31-16(2)29-20(25)18-11-7-4-8-12-18/h15-18H,3-14H2,1-2H3,(H,23,26)
InChIKeyYOMXQYISCORMGS-UHFFFAOYSA-N
XLogP4.52
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
CID 126705034
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate
CID 142436112
[1-(cyclohexylmethylcarbamoyloxy)-2-methylpropyl] cyclohexanecarboxylate
CID 68568677
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
1-(propylamino)propan-2-yl cyclobutanecarboxylate
CID 82532634
butan-2-yloxycarbonyl cyclohexanecarboxylate
CID 23002569
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
1-cyclohexylethyl N-nonylcarbamate
CID 123611049
(1-methoxy-3,3-dimethylbutan-2-yl) cyclohexanecarboxylate
CID 67969318
(2-methylpropoxycarbonylamino) cyclohexanecarboxylate
CID 87874228
2,4-dimethylhexan-3-yl cyclopentanecarboxylate
CID 70668581

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate?
The IUPAC name of 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate (CID 126713758) is 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate?
The canonical SMILES for 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate is CC(OC(=O)NCCSC(=O)OC(C)OC(=O)C1CCCCC1)OC(=O)C1CCCCC1.
What is the InChIKey of 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate?
The InChIKey is YOMXQYISCORMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO8S/c1-15(28-19(24)17-9-5-3-6-10-17)30-21(26)23-13-14-32-22(27)31-16(2)29-20(25)18-11-7-4-8-12-18/h15-18H,3-14H2,1-2H3,(H,23,26).
What are the key properties of 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate?
1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate has a molecular weight of 473.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(cyclohexanecarbonyloxy)ethoxycarbonylsulfanyl]ethylcarbamoyloxy]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 126713758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).