methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate

C17H24O9 — CID 10406942

IUPACmethyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)(C(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C17H24O9/c1-9(18)17(10(2)19,16(22)23-5)15-7-6-13(25-12(4)21)14(26-15)8-24-11(3)20/h13-15H,6-8H2,1-5H3/t13-,14+,15+/m0/s1
InChIKeyNSWNZAYNKNYQHX-RRFJBIMHSA-N
MW372.37 g/mol
LogP0.37
Rot. Bonds7

About methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate

methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate (PubChem CID 10406942) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate
PubChem CID10406942
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Namemethyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)(C(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C17H24O9/c1-9(18)17(10(2)19,16(22)23-5)15-7-6-13(25-12(4)21)14(26-15)8-24-11(3)20/h13-15H,6-8H2,1-5H3/t13-,14+,15+/m0/s1
InChIKeyNSWNZAYNKNYQHX-RRFJBIMHSA-N
XLogP0.37
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

Sodium ionophore VI
CID 4407094
Ethyl 2-(oxan-2-yl)-3-oxobutanoate
CID 12000322
triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
CID 10809282
methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
CID 23631395
Ethyl 1-(4-methoxy-4-oxobutyl)-2-oxocyclohexane-1-carboxylate
CID 134877653
Diethyl 2-butyl-2-heptanoylmalonate
CID 292527
Methyl 19-oxo-1,4,7,10,13-pentaoxacyclotetracosane-18-carboxylate
CID 338550
ethyl 2-methyl-2-[(2R,6S)-6-(2-oxopropyl)oxan-2-yl]propanoate
CID 11608567
Diethyl 2-[2-(1-ethoxycarbonyl-2-oxocyclohexyl)ethyl]propanedioate
CID 100980817
Sodium ionophore VIII
CID 3478056
3-Acetyl-3-nonyloxane-2,4-dione
CID 19860904
1-O-tert-butyl 9-O-ethyl 2-acetyl-2-(4-acetyloxyundecyl)nonanedioate
CID 20322187

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate (CID 10406942) is methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate is COC(=O)C(C(C)=O)(C(C)=O)[C@H]1CC[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate?
The InChIKey is NSWNZAYNKNYQHX-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H24O9/c1-9(18)17(10(2)19,16(22)23-5)15-7-6-13(25-12(4)21)14(26-15)8-24-11(3)20/h13-15H,6-8H2,1-5H3/t13-,14+,15+/m0/s1.
What are the key properties of methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate?
methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate has a molecular weight of 372.37 g/mol, XLogP of 0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2-[(2R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-3-oxobutanoate is sourced from PubChem (CID 10406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).