[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate

C12H16Br2O7 — CID 11026413

IUPAC[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@@H](Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16Br2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyNTYSKQNPDDHOBU-ROHXPCBUSA-N
MW432.06 g/mol
LogP1.30
Rot. Bonds4

About [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate (PubChem CID 11026413) has the molecular formula C12H16Br2O7 and a molecular weight of 432.06 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
PubChem CID11026413
Molecular FormulaC12H16Br2O7
Molecular Weight432.06 g/mol
Exact Mass429.93
IUPAC Name[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@@H](Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16Br2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyNTYSKQNPDDHOBU-ROHXPCBUSA-N
XLogP1.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.06
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
CID 58981665
[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 54215769
(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
CID 135036479
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate (CID 11026413) is [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Br)[C@@H](Br)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
The InChIKey is NTYSKQNPDDHOBU-ROHXPCBUSA-N. The full InChI is InChI=1S/C12H16Br2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate has a molecular weight of 432.06 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate is sourced from PubChem (CID 11026413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).