[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate

C10H13BrO6 — CID 102391789

IUPAC[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@H](/C=C\Br)OC(C)=O
InChIInChI=1S/C10H13BrO6/c1-7(13)15-5-10(16-6-12)9(3-4-11)17-8(2)14/h3-4,6,9-10H,5H2,1-2H3/b4-3-/t9-,10+/m0/s1
InChIKeyGRCOMNGEOUXQMF-RWCMCFKCSA-N
MW309.11 g/mol
LogP0.93
Rot. Bonds7

About [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate

[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate (PubChem CID 102391789) has the molecular formula C10H13BrO6 and a molecular weight of 309.11 g/mol. Its IUPAC name is [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate.

Molecular Properties

Compound Name[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
PubChem CID102391789
Molecular FormulaC10H13BrO6
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@H](/C=C\Br)OC(C)=O
InChIInChI=1S/C10H13BrO6/c1-7(13)15-5-10(16-6-12)9(3-4-11)17-8(2)14/h3-4,6,9-10H,5H2,1-2H3/b4-3-/t9-,10+/m0/s1
InChIKeyGRCOMNGEOUXQMF-RWCMCFKCSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
CID 101139602
[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate
CID 102476443
(3-acetyloxy-2-formyloxypropyl) acetate
CID 23568328
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,4S,5S)-4,5-diacetyloxy-2-formyl-6-oxohexyl] acetate
CID 102463041
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
2,3-diformyloxypropyl acetate
CID 14344247
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393

Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate?
The IUPAC name of [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate (CID 102391789) is [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate.
What is the SMILES notation for [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate?
The canonical SMILES for [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate is CC(=O)OC[C@@H](OC=O)[C@H](/C=C\Br)OC(C)=O.
What is the InChIKey of [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate?
The InChIKey is GRCOMNGEOUXQMF-RWCMCFKCSA-N. The full InChI is InChI=1S/C10H13BrO6/c1-7(13)15-5-10(16-6-12)9(3-4-11)17-8(2)14/h3-4,6,9-10H,5H2,1-2H3/b4-3-/t9-,10+/m0/s1.
What are the key properties of [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate?
[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate has a molecular weight of 309.11 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate is sourced from PubChem (CID 102391789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).