[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate

C10H15BrO6 — CID 174063969

IUPAC[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](Br)OC(C)[C@@H]1O
InChIInChI=1S/C10H15BrO6/c1-4-7(14)8(16-5(2)12)9(10(11)15-4)17-6(3)13/h4,7-10,14H,1-3H3/t4?,7-,8?,9?,10+/m0/s1
InChIKeyRFJKEQVJPCUMCJ-CVENXGGASA-N
MW311.13 g/mol
LogP0.35
Rot. Bonds2

About [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate

[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate (PubChem CID 174063969) has the molecular formula C10H15BrO6 and a molecular weight of 311.13 g/mol. Its IUPAC name is [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
PubChem CID174063969
Molecular FormulaC10H15BrO6
Molecular Weight311.13 g/mol
Exact Mass310.01
IUPAC Name[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](Br)OC(C)[C@@H]1O
InChIInChI=1S/C10H15BrO6/c1-4-7(14)8(16-5(2)12)9(10(11)15-4)17-6(3)13/h4,7-10,14H,1-3H3/t4?,7-,8?,9?,10+/m0/s1
InChIKeyRFJKEQVJPCUMCJ-CVENXGGASA-N
XLogP0.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[4-acetyloxy-5-hydroxy-2-(methoxymethyl)-6-methyloxan-3-yl] acetate
CID 129093778
[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
[(2R,3R,4R,5R,6S)-2,5-dihydroxy-4-methoxy-6-methyloxan-3-yl] acetate
CID 91857368
[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
CID 165082447
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate (CID 174063969) is [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](Br)OC(C)[C@@H]1O.
What is the InChIKey of [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate?
The InChIKey is RFJKEQVJPCUMCJ-CVENXGGASA-N. The full InChI is InChI=1S/C10H15BrO6/c1-4-7(14)8(16-5(2)12)9(10(11)15-4)17-6(3)13/h4,7-10,14H,1-3H3/t4?,7-,8?,9?,10+/m0/s1.
What are the key properties of [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate?
[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 311.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 174063969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).