4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate

C20H27O4- — CID 121225530

IUPAC4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate
SMILESCC[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-]
InChIInChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1
InChIKeyZPAJZAMPZXISSE-SIPVSCHGSA-M
MW331.43 g/mol
LogP2.62
Rot. Bonds12

About 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate

4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate (PubChem CID 121225530) has the molecular formula C20H27O4- and a molecular weight of 331.43 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Name4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate
PubChem CID121225530
Molecular FormulaC20H27O4-
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate
SMILESCC[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-]
InChIInChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1
InChIKeyZPAJZAMPZXISSE-SIPVSCHGSA-M
XLogP2.62
TPSA72.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate?
The IUPAC name of 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate (CID 121225530) is 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate.
What is the SMILES notation for 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate?
The canonical SMILES for 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate is CC[C@@H](O)/C=C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-].
What is the InChIKey of 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate?
The InChIKey is ZPAJZAMPZXISSE-SIPVSCHGSA-M. The full InChI is InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1.
What are the key properties of 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate?
4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate has a molecular weight of 331.43 g/mol, XLogP of 2.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-[(1E,3E,5Z,8Z,10E,12R)-12-hydroxytetradeca-1,3,5,8,10-pentaenyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 121225530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).