[(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate

C16H20O8 — CID 11473262

IUPAC[(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C)OC(C)=O
InChIInChI=1S/C16H20O8/c1-7-13(21-9(3)17)15(23-11(5)19)16(24-12(6)20)14(8-2)22-10(4)18/h1,8,13-16H,2H2,3-6H3/t13-,14-,15-,16-/m1/s1
InChIKeyIBSKEMMILHRFQL-KLHDSHLOSA-N
MW340.33 g/mol
LogP0.53
Rot. Bonds8

About [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate

[(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate (PubChem CID 11473262) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate
PubChem CID11473262
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name[(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C)OC(C)=O
InChIInChI=1S/C16H20O8/c1-7-13(21-9(3)17)15(23-11(5)19)16(24-12(6)20)14(8-2)22-10(4)18/h1,8,13-16H,2H2,3-6H3/t13-,14-,15-,16-/m1/s1
InChIKeyIBSKEMMILHRFQL-KLHDSHLOSA-N
XLogP0.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate (CID 11473262) is [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate is C#C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=C)OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate?
The InChIKey is IBSKEMMILHRFQL-KLHDSHLOSA-N. The full InChI is InChI=1S/C16H20O8/c1-7-13(21-9(3)17)15(23-11(5)19)16(24-12(6)20)14(8-2)22-10(4)18/h1,8,13-16H,2H2,3-6H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate?
[(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate has a molecular weight of 340.33 g/mol, XLogP of 0.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-4,5,6-triacetyloxyoct-1-en-7-yn-3-yl] acetate is sourced from PubChem (CID 11473262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).