[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate

C12H17BrO8 — CID 121011851

IUPAC[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](O)CBr
InChIInChI=1S/C12H17BrO8/c1-6(15)19-10(5-14)12(21-8(3)17)11(9(18)4-13)20-7(2)16/h5,9-12,18H,4H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyNZAIDMVNBHLDFY-WRWGMCAJSA-N
MW369.16 g/mol
LogP-0.26
Rot. Bonds8

About [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate

[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate (PubChem CID 121011851) has the molecular formula C12H17BrO8 and a molecular weight of 369.16 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
PubChem CID121011851
Molecular FormulaC12H17BrO8
Molecular Weight369.16 g/mol
Exact Mass368.01
IUPAC Name[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](O)CBr
InChIInChI=1S/C12H17BrO8/c1-6(15)19-10(5-14)12(21-8(3)17)11(9(18)4-13)20-7(2)16/h5,9-12,18H,4H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyNZAIDMVNBHLDFY-WRWGMCAJSA-N
XLogP-0.26
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-hydroxy-1-oxohexan-2-yl] 2-bromoacetate
CID 22852311
CID 175942758
CID 175942758
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3S,4R,5R)-3-acetyloxy-4,5,6-trihydroxy-1-oxohexan-2-yl] propanoate
CID 87698863
[(4R,5R,6S)-4,5,6-triacetyloxy-1-cyano-7-oxoheptan-3-yl] acetate
CID 87127134

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate (CID 121011851) is [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate is CC(=O)O[C@@H]([C@H](OC(C)=O)[C@H](C=O)OC(C)=O)[C@H](O)CBr.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate?
The InChIKey is NZAIDMVNBHLDFY-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H17BrO8/c1-6(15)19-10(5-14)12(21-8(3)17)11(9(18)4-13)20-7(2)16/h5,9-12,18H,4H2,1-3H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate?
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate has a molecular weight of 369.16 g/mol, XLogP of -0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 121011851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).