[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate

C21H30O5 — CID 162877578

IUPAC[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)C#CC#CCCC
InChIInChI=1S/C21H30O5/c1-5-7-9-11-13-15-19(24)21(26-18(4)23)20(25-17(3)22)16-14-12-10-8-6-2/h6,19-21,24H,2,5,7-8,10,12,14,16H2,1,3-4H3/t19-,20-,21+/m0/s1
InChIKeyLUEUCGBCZCDGBX-PCCBWWKXSA-N
MW362.47 g/mol
LogP3.15
Rot. Bonds11

About [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate

[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate (PubChem CID 162877578) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
PubChem CID162877578
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate
SMILESC=CCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)C#CC#CCCC
InChIInChI=1S/C21H30O5/c1-5-7-9-11-13-15-19(24)21(26-18(4)23)20(25-17(3)22)16-14-12-10-8-6-2/h6,19-21,24H,2,5,7-8,10,12,14,16H2,1,3-4H3/t19-,20-,21+/m0/s1
InChIKeyLUEUCGBCZCDGBX-PCCBWWKXSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
The IUPAC name of [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate (CID 162877578) is [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate.
What is the SMILES notation for [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
The canonical SMILES for [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate is C=CCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)C#CC#CCCC.
What is the InChIKey of [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
The InChIKey is LUEUCGBCZCDGBX-PCCBWWKXSA-N. The full InChI is InChI=1S/C21H30O5/c1-5-7-9-11-13-15-19(24)21(26-18(4)23)20(25-17(3)22)16-14-12-10-8-6-2/h6,19-21,24H,2,5,7-8,10,12,14,16H2,1,3-4H3/t19-,20-,21+/m0/s1.
What are the key properties of [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate?
[(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S)-9-acetyloxy-10-hydroxyheptadec-1-en-11,13-diyn-8-yl] acetate is sourced from PubChem (CID 162877578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).