[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate

C21H26O5 — CID 162973249

IUPAC[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H](/C=C/C=C/C#CC#C/C=C/CO)CCOC(C)=O
InChIInChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8+,13-11+,14-12+/t18-,20-/m1/s1
InChIKeyWJQQGLCBGRPHBP-CJQMHHEBSA-N
MW358.43 g/mol
LogP2.57
Rot. Bonds9

About [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate

[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate (PubChem CID 162973249) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate
PubChem CID162973249
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H](/C=C/C=C/C#CC#C/C=C/CO)CCOC(C)=O
InChIInChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8+,13-11+,14-12+/t18-,20-/m1/s1
InChIKeyWJQQGLCBGRPHBP-CJQMHHEBSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(4E,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate
CID 5319530
[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
CID 162857112
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate
CID 92979959
[(3S,4Z,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbut-2-enoate
CID 163072313
[(3S,4Z,6Z)-3-acetyloxytetradeca-4,6-dien-8,10,12-triynyl] acetate
CID 162984103
[(3S,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
CID 11544212
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185
[(4E,6E,12E)-3-hydroxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 15081403
[(3S,4E,6E,12E)-1-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] acetate
CID 162966552
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
[(3R,5Z,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
CID 163190052
14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 73196738

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate (CID 162973249) is [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H](/C=C/C=C/C#CC#C/C=C/CO)CCOC(C)=O.
What is the InChIKey of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate?
The InChIKey is WJQQGLCBGRPHBP-CJQMHHEBSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8+,13-11+,14-12+/t18-,20-/m1/s1.
What are the key properties of [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate?
[(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate has a molecular weight of 358.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162973249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).