[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate

C13H19BrO8 — CID 139686852

IUPAC[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@H]1[C@H](OC(=O)C[2H])[C@@H](CO)OC(C)(Br)[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C13H19BrO8/c1-6(16)19-10-9(5-15)22-13(4,14)12(21-8(3)18)11(10)20-7(2)17/h9-12,15H,5H2,1-4H3/t9-,10-,11+,12-,13?/m1/s1/i1D,2D,3D
InChIKeyQHLUCLARRSHSHC-AHPLALMQSA-N
MW386.21 g/mol
LogP0.28
Rot. Bonds7

About [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate

[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate (PubChem CID 139686852) has the molecular formula C13H19BrO8 and a molecular weight of 386.21 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate
PubChem CID139686852
Molecular FormulaC13H19BrO8
Molecular Weight386.21 g/mol
Exact Mass385.05
IUPAC Name[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate
SMILES[2H]CC(=O)O[C@H]1[C@H](OC(=O)C[2H])[C@@H](CO)OC(C)(Br)[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C13H19BrO8/c1-6(16)19-10-9(5-15)22-13(4,14)12(21-8(3)18)11(10)20-7(2)17/h9-12,15H,5H2,1-4H3/t9-,10-,11+,12-,13?/m1/s1/i1D,2D,3D
InChIKeyQHLUCLARRSHSHC-AHPLALMQSA-N
XLogP0.28
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R,3R,4S,5R)-4,5,6-tris[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)oxan-3-yl] 2-deuterioacetate;hydrochloride
CID 141209353
[(3R,6R)-4,5-diacetyloxy-6-[(2S,5R)-3,4-diacetyloxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 118855935
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
CID 71150166
[(2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
CID 67611960
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-deuterioacetate
CID 141299114
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate (CID 139686852) is [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate is [2H]CC(=O)O[C@H]1[C@H](OC(=O)C[2H])[C@@H](CO)OC(C)(Br)[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate?
The InChIKey is QHLUCLARRSHSHC-AHPLALMQSA-N. The full InChI is InChI=1S/C13H19BrO8/c1-6(16)19-10-9(5-15)22-13(4,14)12(21-8(3)18)11(10)20-7(2)17/h9-12,15H,5H2,1-4H3/t9-,10-,11+,12-,13?/m1/s1/i1D,2D,3D.
What are the key properties of [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate?
[(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate has a molecular weight of 386.21 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-bromo-4,5-bis[(2-deuterioacetyl)oxy]-2-(hydroxymethyl)-6-methyloxan-3-yl] 2-deuterioacetate is sourced from PubChem (CID 139686852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).