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

C13H19BrO8 — CID 146629560

IUPAC[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCBr)OC[C@@H]1OC(C)=O
InChIInChI=1S/C13H19BrO8/c1-7(15)20-10-6-19-13(18-5-4-14)12(22-9(3)17)11(10)21-8(2)16/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m0/s1
InChIKeyPZLPKEGMHZDUQV-WUHRBBMRSA-N
MW383.19 g/mol
LogP0.55
Rot. Bonds6

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

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate (PubChem CID 146629560) has the molecular formula C13H19BrO8 and a molecular weight of 383.19 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
PubChem CID146629560
Molecular FormulaC13H19BrO8
Molecular Weight383.19 g/mol
Exact Mass382.03
IUPAC Name[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCBr)OC[C@@H]1OC(C)=O
InChIInChI=1S/C13H19BrO8/c1-7(15)20-10-6-19-13(18-5-4-14)12(22-9(3)17)11(10)21-8(2)16/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m0/s1
InChIKeyPZLPKEGMHZDUQV-WUHRBBMRSA-N
XLogP0.55
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 50.55
H-Bond Donors ≤ 50
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

2-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyethylazanium iodide
CID 156904565
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904605
[(3R,4S,5R)-4,5-diacetyloxy-6-(4-aminobutoxy)oxan-3-yl] acetate
CID 156904617
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
4-[(3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxybutylazanium bromide
CID 156904604
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
methyl-prop-2-ynyl-[4-(3,4,5-triacetyloxyoxan-2-yl)oxybutyl]azanium
CID 147600313
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate (CID 146629560) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCBr)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate?
The InChIKey is PZLPKEGMHZDUQV-WUHRBBMRSA-N. The full InChI is InChI=1S/C13H19BrO8/c1-7(15)20-10-6-19-13(18-5-4-14)12(22-9(3)17)11(10)21-8(2)16/h10-13H,4-6H2,1-3H3/t10-,11-,12+,13+/m0/s1.
What are the key properties of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate?
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate has a molecular weight of 383.19 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 146629560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).