methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate

C8H11BrO3 — CID 134856882

IUPACmethyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@H](Br)[C@H]1O
InChIInChI=1S/C8H11BrO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h3,6-7,10H,2,4H2,1H3/t6-,7-/m0/s1
InChIKeyOITDCVGOPWOHDY-BQBZGAKWSA-N
MW235.08 g/mol
LogP1.00
Rot. Bonds1

About methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate

methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate (PubChem CID 134856882) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate
PubChem CID134856882
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Namemethyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@H](Br)[C@H]1O
InChIInChI=1S/C8H11BrO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h3,6-7,10H,2,4H2,1H3/t6-,7-/m0/s1
InChIKeyOITDCVGOPWOHDY-BQBZGAKWSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.00
H-Bond Donors ≤ 51
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 (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate (CID 134856882) is methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate is COC(=O)C1=CCC[C@H](Br)[C@H]1O.
What is the InChIKey of methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate?
The InChIKey is OITDCVGOPWOHDY-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h3,6-7,10H,2,4H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate?
methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate has a molecular weight of 235.08 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-5-bromo-6-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 134856882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).