cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate

C18H28O7S2 — CID 158382350

IUPACcyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
SMILESCC(=O)OCOC(=O)SC(C)(C)C(=O)C[C@@H](CS)C(=O)OC1CCCCC1
InChIInChI=1S/C18H28O7S2/c1-12(19)23-11-24-17(22)27-18(2,3)15(20)9-13(10-26)16(21)25-14-7-5-4-6-8-14/h13-14,26H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyUFPOIVKTQVTPJI-ZDUSSCGKSA-N
MW420.55 g/mol
LogP3.54
Rot. Bonds9

About cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate

cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate (PubChem CID 158382350) has the molecular formula C18H28O7S2 and a molecular weight of 420.55 g/mol. Its IUPAC name is cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate.

Molecular Properties

Compound Namecyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
PubChem CID158382350
Molecular FormulaC18H28O7S2
Molecular Weight420.55 g/mol
Exact Mass420.13
IUPAC Namecyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
SMILESCC(=O)OCOC(=O)SC(C)(C)C(=O)C[C@@H](CS)C(=O)OC1CCCCC1
InChIInChI=1S/C18H28O7S2/c1-12(19)23-11-24-17(22)27-18(2,3)15(20)9-13(10-26)16(21)25-14-7-5-4-6-8-14/h13-14,26H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyUFPOIVKTQVTPJI-ZDUSSCGKSA-N
XLogP3.54
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
CID 134483191
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
CID 134483199
cyclobutyloxycarbonyloxymethyl acetate
CID 70141824
cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
cyclohexyl (2R)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87223141
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
cyclohexyl 4-(diethylamino)-2-ethyl-4-oxobutanoate
CID 58332881
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
CID 160634838

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The IUPAC name of cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate (CID 158382350) is cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate.
What is the SMILES notation for cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The canonical SMILES for cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate is CC(=O)OCOC(=O)SC(C)(C)C(=O)C[C@@H](CS)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
The InChIKey is UFPOIVKTQVTPJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28O7S2/c1-12(19)23-11-24-17(22)27-18(2,3)15(20)9-13(10-26)16(21)25-14-7-5-4-6-8-14/h13-14,26H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate?
cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate has a molecular weight of 420.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate is sourced from PubChem (CID 158382350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).