[(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate

C9H15BrO5 — CID 23239783

IUPAC[(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate
SMILESCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC=O)[C@@H]1Br
InChIInChI=1S/C9H15BrO5/c1-5-7(12-2)8(14-4-11)6(10)9(13-3)15-5/h4-9H,1-3H3/t5-,6-,7-,8-,9-/m0/s1
InChIKeyITKQCFYQLWJTMT-LJASKYJCSA-N
MW283.12 g/mol
LogP0.70
Rot. Bonds4

About [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate

[(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate (PubChem CID 23239783) has the molecular formula C9H15BrO5 and a molecular weight of 283.12 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate
PubChem CID23239783
Molecular FormulaC9H15BrO5
Molecular Weight283.12 g/mol
Exact Mass282.01
IUPAC Name[(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate
SMILESCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC=O)[C@@H]1Br
InChIInChI=1S/C9H15BrO5/c1-5-7(12-2)8(14-4-11)6(10)9(13-3)15-5/h4-9H,1-3H3/t5-,6-,7-,8-,9-/m0/s1
InChIKeyITKQCFYQLWJTMT-LJASKYJCSA-N
XLogP0.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate (CID 23239783) is [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate is CO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC=O)[C@@H]1Br.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate?
The InChIKey is ITKQCFYQLWJTMT-LJASKYJCSA-N. The full InChI is InChI=1S/C9H15BrO5/c1-5-7(12-2)8(14-4-11)6(10)9(13-3)15-5/h4-9H,1-3H3/t5-,6-,7-,8-,9-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate?
[(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate has a molecular weight of 283.12 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3-bromo-2,5-dimethoxy-6-methyloxan-4-yl] formate is sourced from PubChem (CID 23239783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).