methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate

C14H20O5 — CID 134982179

IUPACmethyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1O[C@@H]1/C=C/C=C/COC(C)=O
InChIInChI=1S/C14H20O5/c1-11(15)18-10-5-3-4-7-12-13(19-12)8-6-9-14(16)17-2/h3-5,7,12-13H,6,8-10H2,1-2H3/b5-3+,7-4+/t12-,13-/m1/s1
InChIKeyKVMRFXYSGMESLH-KKMILRPTSA-N
MW268.31 g/mol
LogP1.77
Rot. Bonds8

About methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate

methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate (PubChem CID 134982179) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate
PubChem CID134982179
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1O[C@@H]1/C=C/C=C/COC(C)=O
InChIInChI=1S/C14H20O5/c1-11(15)18-10-5-3-4-7-12-13(19-12)8-6-9-14(16)17-2/h3-5,7,12-13H,6,8-10H2,1-2H3/b5-3+,7-4+/t12-,13-/m1/s1
InChIKeyKVMRFXYSGMESLH-KKMILRPTSA-N
XLogP1.77
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

Leukotriene A4
CID 5280383
leukotriene A4(1-)
CID 21158437
5S,6S-epoxy-18R-HEPE
CID 53477460
epi-leukotriene A4
CID 91819769
4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoate
CID 119058158
eoxin A4(1-)
CID 119058203
5,6-Ep-15S-HETE
CID 11954060
5S,6-Ep-18S-HEPE
CID 52921895
5-epi-Leukotriene A4
CID 73242173
Leukotriene A methyl ester
CID 6438729
Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812176
(10Z,12E,14S)-14-[(Z)-pent-2-enyl]-1-oxacyclotetradeca-10,12-dien-2-one
CID 23655270

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate (CID 134982179) is methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate is COC(=O)CCC[C@H]1O[C@@H]1/C=C/C=C/COC(C)=O.
What is the InChIKey of methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate?
The InChIKey is KVMRFXYSGMESLH-KKMILRPTSA-N. The full InChI is InChI=1S/C14H20O5/c1-11(15)18-10-5-3-4-7-12-13(19-12)8-6-9-14(16)17-2/h3-5,7,12-13H,6,8-10H2,1-2H3/b5-3+,7-4+/t12-,13-/m1/s1.
What are the key properties of methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate?
methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate has a molecular weight of 268.31 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R)-3-[(1E,3E)-5-acetyloxypenta-1,3-dienyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 134982179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).