methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate

C9H15BrO3 — CID 102420479

IUPACmethyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](Br)C[C@@H](C)O1
InChIInChI=1S/C9H15BrO3/c1-6-3-7(10)4-8(13-6)5-9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyXXVQOJNHBGLYEE-GJMOJQLCSA-N
MW251.12 g/mol
LogP1.88
Rot. Bonds2

About methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate

methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate (PubChem CID 102420479) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate
PubChem CID102420479
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Namemethyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](Br)C[C@@H](C)O1
InChIInChI=1S/C9H15BrO3/c1-6-3-7(10)4-8(13-6)5-9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyXXVQOJNHBGLYEE-GJMOJQLCSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate (CID 102420479) is methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate is COC(=O)C[C@H]1C[C@@H](Br)C[C@@H](C)O1.
What is the InChIKey of methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate?
The InChIKey is XXVQOJNHBGLYEE-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-6-3-7(10)4-8(13-6)5-9(11)12-2/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate?
methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate has a molecular weight of 251.12 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,6R)-4-bromo-6-methyloxan-2-yl]acetate is sourced from PubChem (CID 102420479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).