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

C14H18Br2O9 — CID 23256639

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Br)[C@](Br)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18Br2O9/c1-6(17)21-5-10-11(22-7(2)18)12(23-8(3)19)14(16,13(15)24-10)25-9(4)20/h10-13H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyLRWUFJVAPYZMIC-RKQHYHRCSA-N
MW490.10 g/mol
LogP1.19
Rot. Bonds5

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

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate (PubChem CID 23256639) has the molecular formula C14H18Br2O9 and a molecular weight of 490.10 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
PubChem CID23256639
Molecular FormulaC14H18Br2O9
Molecular Weight490.10 g/mol
Exact Mass487.93
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Br)[C@](Br)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18Br2O9/c1-6(17)21-5-10-11(22-7(2)18)12(23-8(3)19)14(16,13(15)24-10)25-9(4)20/h10-13H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyLRWUFJVAPYZMIC-RKQHYHRCSA-N
XLogP1.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.10
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 11026413
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 54215769
acetyloxy-[3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]mercury
CID 16683697

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate (CID 23256639) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Br)[C@](Br)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
The InChIKey is LRWUFJVAPYZMIC-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H18Br2O9/c1-6(17)21-5-10-11(22-7(2)18)12(23-8(3)19)14(16,13(15)24-10)25-9(4)20/h10-13H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate has a molecular weight of 490.10 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-5,6-dibromooxan-2-yl]methyl acetate is sourced from PubChem (CID 23256639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).