[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate

C14H18O6 — CID 134887104

IUPAC[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate
SMILESC#CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C)OC(C)=O
InChIInChI=1S/C14H18O6/c1-6-8-13(19-10(4)16)14(20-11(5)17)12(7-2)18-9(3)15/h1,7,12-14H,2,8H2,3-5H3/t12-,13+,14+/m0/s1
InChIKeyCOTUMJLJDGEEHS-BFHYXJOUSA-N
MW282.29 g/mol
LogP0.99
Rot. Bonds7

About [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate

[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate (PubChem CID 134887104) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate
PubChem CID134887104
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate
SMILESC#CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C)OC(C)=O
InChIInChI=1S/C14H18O6/c1-6-8-13(19-10(4)16)14(20-11(5)17)12(7-2)18-9(3)15/h1,7,12-14H,2,8H2,3-5H3/t12-,13+,14+/m0/s1
InChIKeyCOTUMJLJDGEEHS-BFHYXJOUSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate?
The IUPAC name of [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate (CID 134887104) is [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate.
What is the SMILES notation for [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate?
The canonical SMILES for [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate is C#CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=C)OC(C)=O.
What is the InChIKey of [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate?
The InChIKey is COTUMJLJDGEEHS-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H18O6/c1-6-8-13(19-10(4)16)14(20-11(5)17)12(7-2)18-9(3)15/h1,7,12-14H,2,8H2,3-5H3/t12-,13+,14+/m0/s1.
What are the key properties of [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate?
[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate has a molecular weight of 282.29 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate is sourced from PubChem (CID 134887104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).