[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate

C16H24O9 — CID 25259225

IUPAC[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](/C=C\CO)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C16H24O9/c1-9(22-10(2)18)15(24-12(4)20)16(25-13(5)21)14(7-6-8-17)23-11(3)19/h6-7,9,14-17H,8H2,1-5H3/b7-6-/t9-,14-,15-,16-/m0/s1
InChIKeyNBRHVHRYZFGYMS-XZFMGWGCSA-N
MW360.36 g/mol
LogP0.28
Rot. Bonds9

About [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate

[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate (PubChem CID 25259225) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
PubChem CID25259225
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
SMILESCC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](/C=C\CO)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C16H24O9/c1-9(22-10(2)18)15(24-12(4)20)16(25-13(5)21)14(7-6-8-17)23-11(3)19/h6-7,9,14-17H,8H2,1-5H3/b7-6-/t9-,14-,15-,16-/m0/s1
InChIKeyNBRHVHRYZFGYMS-XZFMGWGCSA-N
XLogP0.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-oxopentan-2-yl] 2-deuterioacetate
CID 141246395
[(2R,3R,4R,6E,8R)-3,4-diacetyloxy-8-hydroxyundeca-6,10-dien-2-yl] acetate
CID 71573610
3-fluorobutan-2-yl acetate
CID 15210783

Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate?
The IUPAC name of [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate (CID 25259225) is [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate?
The canonical SMILES for [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate is CC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](/C=C\CO)OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate?
The InChIKey is NBRHVHRYZFGYMS-XZFMGWGCSA-N. The full InChI is InChI=1S/C16H24O9/c1-9(22-10(2)18)15(24-12(4)20)16(25-13(5)21)14(7-6-8-17)23-11(3)19/h6-7,9,14-17H,8H2,1-5H3/b7-6-/t9-,14-,15-,16-/m0/s1.
What are the key properties of [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate?
[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate has a molecular weight of 360.36 g/mol, XLogP of 0.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate is sourced from PubChem (CID 25259225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).