3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate

C16H24O6S — CID 157372433

IUPAC3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
SMILESCC(=O)CCC(=O)C(C)SC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C16H24O6S/c1-11(17)8-9-14(18)12(2)23-16(20)22-10-21-15(19)13-6-4-3-5-7-13/h12-13H,3-10H2,1-2H3
InChIKeyVISMLAQVRDZQLC-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.26
Rot. Bonds8

About 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate

3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate (PubChem CID 157372433) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
PubChem CID157372433
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
SMILESCC(=O)CCC(=O)C(C)SC(=O)OCOC(=O)C1CCCCC1
InChIInChI=1S/C16H24O6S/c1-11(17)8-9-14(18)12(2)23-16(20)22-10-21-15(19)13-6-4-3-5-7-13/h12-13H,3-10H2,1-2H3
InChIKeyVISMLAQVRDZQLC-UHFFFAOYSA-N
XLogP3.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
4-(2-aminopropanoyloxy)butyl cyclohexanecarboxylate
CID 123967340
2-methoxyethoxymethyl cyclohexanecarboxylate
CID 11287380
4-methylpentyl cyclopentanecarboxylate
CID 566242
4-chloropentyl cyclohexanecarboxylate
CID 132602068
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
cyclohexanecarbonyloxymethoxy-(2-formyloxypropan-2-yloxy)-oxophosphanium
CID 154356648
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
propan-2-yloxymethyl cyclopropanecarboxylate
CID 157162692
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166

Frequently Asked Questions

What is the IUPAC name of 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The IUPAC name of 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate (CID 157372433) is 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate.
What is the SMILES notation for 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The canonical SMILES for 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate is CC(=O)CCC(=O)C(C)SC(=O)OCOC(=O)C1CCCCC1.
What is the InChIKey of 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The InChIKey is VISMLAQVRDZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S/c1-11(17)8-9-14(18)12(2)23-16(20)22-10-21-15(19)13-6-4-3-5-7-13/h12-13H,3-10H2,1-2H3.
What are the key properties of 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate?
3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate has a molecular weight of 344.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 157372433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).