[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate

C10H15BrO6 — CID 143328250

IUPAC[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Br)CC(OC(C)=O)[C@@H]1O
InChIInChI=1S/C10H15BrO6/c1-5(12)15-4-8-10(14)7(16-6(2)13)3-9(11)17-8/h7-10,14H,3-4H2,1-2H3/t7?,8?,9-,10-/m0/s1
InChIKeyVRZYPNVOVBJNGD-QLEHZGMVSA-N
MW311.13 g/mol
LogP0.35
Rot. Bonds3

About [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate

[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 143328250) has the molecular formula C10H15BrO6 and a molecular weight of 311.13 g/mol. Its IUPAC name is [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID143328250
Molecular FormulaC10H15BrO6
Molecular Weight311.13 g/mol
Exact Mass310.01
IUPAC Name[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Br)CC(OC(C)=O)[C@@H]1O
InChIInChI=1S/C10H15BrO6/c1-5(12)15-4-8-10(14)7(16-6(2)13)3-9(11)17-8/h7-10,14H,3-4H2,1-2H3/t7?,8?,9-,10-/m0/s1
InChIKeyVRZYPNVOVBJNGD-QLEHZGMVSA-N
XLogP0.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
(4-acetyloxy-3-hydroxyoxan-2-yl)methyl acetate
CID 78001217
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate (CID 143328250) is [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Br)CC(OC(C)=O)[C@@H]1O.
What is the InChIKey of [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is VRZYPNVOVBJNGD-QLEHZGMVSA-N. The full InChI is InChI=1S/C10H15BrO6/c1-5(12)15-4-8-10(14)7(16-6(2)13)3-9(11)17-8/h7-10,14H,3-4H2,1-2H3/t7?,8?,9-,10-/m0/s1.
What are the key properties of [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate?
[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 311.13 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 143328250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).