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

C20H24O5 — CID 162857112

IUPAC[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
SMILESCC(=O)OCC[C@@H](C=CC=CC#CC#CC=CCO)OC(=O)C(C)C
InChIInChI=1S/C20H24O5/c1-17(2)20(23)25-19(14-16-24-18(3)22)13-11-9-7-5-4-6-8-10-12-15-21/h7,9-13,17,19,21H,14-16H2,1-3H3/t19-/m1/s1
InChIKeyRLOXIGRNKNTVJQ-LJQANCHMSA-N
MW344.41 g/mol
LogP2.18
Rot. Bonds8

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

[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate (PubChem CID 162857112) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
PubChem CID162857112
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate
SMILESCC(=O)OCC[C@@H](C=CC=CC#CC#CC=CCO)OC(=O)C(C)C
InChIInChI=1S/C20H24O5/c1-17(2)20(23)25-19(14-16-24-18(3)22)13-11-9-7-5-4-6-8-10-12-15-21/h7,9-13,17,19,21H,14-16H2,1-3H3/t19-/m1/s1
InChIKeyRLOXIGRNKNTVJQ-LJQANCHMSA-N
XLogP2.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.18
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,4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] (2R)-2-methylbutanoate
CID 162973249
[(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
[(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
14-acetyloxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 54455185
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
[(3R,6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
CID 162971088

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate?
The IUPAC name of [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate (CID 162857112) is [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate is CC(=O)OCC[C@@H](C=CC=CC#CC#CC=CCO)OC(=O)C(C)C.
What is the InChIKey of [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate?
The InChIKey is RLOXIGRNKNTVJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24O5/c1-17(2)20(23)25-19(14-16-24-18(3)22)13-11-9-7-5-4-6-8-10-12-15-21/h7,9-13,17,19,21H,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate?
[(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate has a molecular weight of 344.41 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylpropanoate is sourced from PubChem (CID 162857112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).