[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate

C12H17BrO6 — CID 177293512

IUPAC[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate
SMILESCC(=O)C[C@H]1[C@H](OC(C)=O)[C@H](Br)OC[C@H]1OC(C)=O
InChIInChI=1S/C12H17BrO6/c1-6(14)4-9-10(18-7(2)15)5-17-12(13)11(9)19-8(3)16/h9-12H,4-5H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyQBVQVZZMEWCDNP-WISYIIOYSA-N
MW337.17 g/mol
LogP1.20
Rot. Bonds4

About [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate

[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate (PubChem CID 177293512) has the molecular formula C12H17BrO6 and a molecular weight of 337.17 g/mol. Its IUPAC name is [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate
PubChem CID177293512
Molecular FormulaC12H17BrO6
Molecular Weight337.17 g/mol
Exact Mass336.02
IUPAC Name[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate
SMILESCC(=O)C[C@H]1[C@H](OC(C)=O)[C@H](Br)OC[C@H]1OC(C)=O
InChIInChI=1S/C12H17BrO6/c1-6(14)4-9-10(18-7(2)15)5-17-12(13)11(9)19-8(3)16/h9-12H,4-5H2,1-3H3/t9-,10-,11+,12-/m1/s1
InChIKeyQBVQVZZMEWCDNP-WISYIIOYSA-N
XLogP1.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(2R,3R,4S,5S)-2-bromo-4,5-dimethyloxan-3-yl] acetate
CID 58265385
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(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,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
CID 162510937
1-(oxiran-2-yl)propan-2-one
CID 15110788
[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91848771

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate (CID 177293512) is [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate is CC(=O)C[C@H]1[C@H](OC(C)=O)[C@H](Br)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate?
The InChIKey is QBVQVZZMEWCDNP-WISYIIOYSA-N. The full InChI is InChI=1S/C12H17BrO6/c1-6(14)4-9-10(18-7(2)15)5-17-12(13)11(9)19-8(3)16/h9-12H,4-5H2,1-3H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate?
[(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate has a molecular weight of 337.17 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6S)-5-acetyloxy-6-bromo-4-(2-oxopropyl)oxan-3-yl] acetate is sourced from PubChem (CID 177293512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).