methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate

C14H22O6 — CID 10636937

IUPACmethyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CC[C@H]1C[C@H](OC)OC/C1=C/CO
InChIInChI=1S/C14H22O6/c1-18-13(17)8-12(16)4-3-10-7-14(19-2)20-9-11(10)5-6-15/h5,10,14-15H,3-4,6-9H2,1-2H3/b11-5-/t10-,14+/m0/s1
InChIKeyIXSAAPKELUSKGF-LEPNQWENSA-N
MW286.32 g/mol
LogP0.83
Rot. Bonds7

About methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate

methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate (PubChem CID 10636937) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate
PubChem CID10636937
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CC[C@H]1C[C@H](OC)OC/C1=C/CO
InChIInChI=1S/C14H22O6/c1-18-13(17)8-12(16)4-3-10-7-14(19-2)20-9-11(10)5-6-15/h5,10,14-15H,3-4,6-9H2,1-2H3/b11-5-/t10-,14+/m0/s1
InChIKeyIXSAAPKELUSKGF-LEPNQWENSA-N
XLogP0.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate with MolForge

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Related Compounds

2-[(E)-1-acetyloxybut-2-enyl]-9-(oxan-2-yloxy)nonanoic acid
CID 134887213
2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
CID 135047862
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 12838014
methyl 7-hydroxy-7-[(1S,2R)-2-[3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 22819101
3-Methyl-2-(oxan-2-yloxymethyl)-5-oxocyclopentene-1-carboxylic acid
CID 54471985
Methyl 7-hydroxy-7-[2-[3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 70546691
5-(Cyclopenten-1-yl)-6-methyl-9-(oxan-2-yloxy)-3-oxotetradec-7-enoic acid
CID 70609850
2-Methyl-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 70634900
[1-Hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate
CID 146366365
Ethyl 4-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethylidene]cyclohexane-1-carboxylate
CID 166069282
(6R,9E,15E)-11-[(6R)-4-hydroxy-6-methyloxan-2-yl]oxy-5-(4-hydroxy-3-methyl-6-oxooctyl)-6,16,18-trimethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
CID 177002455

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate?
The IUPAC name of methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate (CID 10636937) is methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate?
The canonical SMILES for methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate is COC(=O)CC(=O)CC[C@H]1C[C@H](OC)OC/C1=C/CO.
What is the InChIKey of methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate?
The InChIKey is IXSAAPKELUSKGF-LEPNQWENSA-N. The full InChI is InChI=1S/C14H22O6/c1-18-13(17)8-12(16)4-3-10-7-14(19-2)20-9-11(10)5-6-15/h5,10,14-15H,3-4,6-9H2,1-2H3/b11-5-/t10-,14+/m0/s1.
What are the key properties of methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate?
methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate has a molecular weight of 286.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]-3-oxopentanoate is sourced from PubChem (CID 10636937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).