[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate

C15H23BrO9 — CID 126706951

IUPAC[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate
SMILESCC(=O)OCC(O[C@H](Br)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H23BrO9/c1-8(23-11(4)19)13(6-21-9(2)17)25-15(16)14(24-12(5)20)7-22-10(3)18/h8,13-15H,6-7H2,1-5H3/t8-,13?,14+,15-/m0/s1
InChIKeyXJORQZOSEDRQSB-QCZGFKKFSA-N
MW427.24 g/mol
LogP1.10
Rot. Bonds10

About [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate

[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate (PubChem CID 126706951) has the molecular formula C15H23BrO9 and a molecular weight of 427.24 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate.

Molecular Properties

Compound Name[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate
PubChem CID126706951
Molecular FormulaC15H23BrO9
Molecular Weight427.24 g/mol
Exact Mass426.05
IUPAC Name[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate
SMILESCC(=O)OCC(O[C@H](Br)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H23BrO9/c1-8(23-11(4)19)13(6-21-9(2)17)25-15(16)14(24-12(5)20)7-22-10(3)18/h8,13-15H,6-7H2,1-5H3/t8-,13?,14+,15-/m0/s1
InChIKeyXJORQZOSEDRQSB-QCZGFKKFSA-N
XLogP1.10
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2-[(2S)-2,3-diacetyloxy-1-[2-(trimethyl-λ4-sulfanyl)ethoxy]propoxy]butyl] acetate
CID 145311587
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(2S,3R)-2-acetamido-3-[(3S)-1,3-diacetyloxybutan-2-yl]oxy-3-(2-hydroxyethoxy)propyl] acetate
CID 130195858
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
2,3,4-triacetyloxybutanoic acid
CID 77215762
(3,4-diacetyloxy-2-ethenoxypentyl) acetate
CID 123279901
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate?
The IUPAC name of [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate (CID 126706951) is [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate.
What is the SMILES notation for [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate?
The canonical SMILES for [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate is CC(=O)OCC(O[C@H](Br)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate?
The InChIKey is XJORQZOSEDRQSB-QCZGFKKFSA-N. The full InChI is InChI=1S/C15H23BrO9/c1-8(23-11(4)19)13(6-21-9(2)17)25-15(16)14(24-12(5)20)7-22-10(3)18/h8,13-15H,6-7H2,1-5H3/t8-,13?,14+,15-/m0/s1.
What are the key properties of [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate?
[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate has a molecular weight of 427.24 g/mol, XLogP of 1.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate is sourced from PubChem (CID 126706951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).