[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate

C14H19BrO10 — CID 22852311

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(=O)CBr)[C@@H](CO)OC(C)=O
InChIInChI=1S/C14H19BrO10/c1-7(18)22-10(5-16)13(23-8(2)19)14(24-9(3)20)11(6-17)25-12(21)4-15/h6,10-11,13-14,16H,4-5H2,1-3H3/t10-,11+,13+,14-/m1/s1
InChIKeyBBZYNULEBAFQIG-UVLXDEKHSA-N
MW427.20 g/mol
LogP-0.72
Rot. Bonds10

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate (PubChem CID 22852311) has the molecular formula C14H19BrO10 and a molecular weight of 427.20 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
PubChem CID22852311
Molecular FormulaC14H19BrO10
Molecular Weight427.20 g/mol
Exact Mass426.02
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
SMILESCC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(=O)CBr)[C@@H](CO)OC(C)=O
InChIInChI=1S/C14H19BrO10/c1-7(18)22-10(5-16)13(23-8(2)19)14(24-9(3)20)11(6-17)25-12(21)4-15/h6,10-11,13-14,16H,4-5H2,1-3H3/t10-,11+,13+,14-/m1/s1
InChIKeyBBZYNULEBAFQIG-UVLXDEKHSA-N
XLogP-0.72
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
CID 175942758
CID 175942758
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851
[(2R,3R,4R)-3,4-di(butanoyloxy)-1-hydroxy-5-oxopentan-2-yl] butanoate
CID 137357148
[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
CID 87127134
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] butanoate
CID 87698385
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-1-trityloxyhexan-2-yl] acetate
CID 22295124
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate (CID 22852311) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate is CC(=O)O[C@H]([C@H](OC(C)=O)[C@H](C=O)OC(=O)CBr)[C@@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate?
The InChIKey is BBZYNULEBAFQIG-UVLXDEKHSA-N. The full InChI is InChI=1S/C14H19BrO10/c1-7(18)22-10(5-16)13(23-8(2)19)14(24-9(3)20)11(6-17)25-12(21)4-15/h6,10-11,13-14,16H,4-5H2,1-3H3/t10-,11+,13+,14-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate has a molecular weight of 427.20 g/mol, XLogP of -0.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate is sourced from PubChem (CID 22852311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).