methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate

C20H28O11 — CID 557805

IUPACmethyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OC(=O)C2CCCCC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H28O11/c1-10(21)27-14-15(28-11(2)22)17(29-12(3)23)20(30-16(14)19(25)26-4)31-18(24)13-8-6-5-7-9-13/h13-17,20H,5-9H2,1-4H3
InChIKeyZPPNZEAVGCGLHU-UHFFFAOYSA-N
MW444.43 g/mol
LogP0.80
Rot. Bonds6

About methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate (PubChem CID 557805) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate
PubChem CID557805
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate
SMILESCOC(=O)C1OC(OC(=O)C2CCCCC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H28O11/c1-10(21)27-14-15(28-11(2)22)17(29-12(3)23)20(30-16(14)19(25)26-4)31-18(24)13-8-6-5-7-9-13/h13-17,20H,5-9H2,1-4H3
InChIKeyZPPNZEAVGCGLHU-UHFFFAOYSA-N
XLogP0.80
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Valproic acid glucuronide
CID 88111
beta-D-Glucopyranuronic acid, ethyl ester, tetraacetate
CID 90475825
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
Dricoid
CID 131752735
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid
CID 71752850
(2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
CID 139207776
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxane-2-carboxylate
CID 11268875
alpha-GlcADAG(18:0(10Me)/16:0)
CID 171119216
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
Valproic Acid beta-D-Glucuronide
CID 20982145
methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate
CID 46944289

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate (CID 557805) is methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate is COC(=O)C1OC(OC(=O)C2CCCCC2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate?
The InChIKey is ZPPNZEAVGCGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O11/c1-10(21)27-14-15(28-11(2)22)17(29-12(3)23)20(30-16(14)19(25)26-4)31-18(24)13-8-6-5-7-9-13/h13-17,20H,5-9H2,1-4H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate has a molecular weight of 444.43 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(cyclohexanecarbonyloxy)oxane-2-carboxylate is sourced from PubChem (CID 557805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).