methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate

C8H11IO3 — CID 118018354

IUPACmethyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](I)C[C@@H]1O
InChIInChI=1S/C8H11IO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h3,5,7,10H,2,4H2,1H3/t5-,7-/m0/s1
InChIKeyLSFVWNHEFXQTNH-FSPLSTOPSA-N
MW282.08 g/mol
LogP1.04
Rot. Bonds1

About methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate

methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate (PubChem CID 118018354) has the molecular formula C8H11IO3 and a molecular weight of 282.08 g/mol. Its IUPAC name is methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
PubChem CID118018354
Molecular FormulaC8H11IO3
Molecular Weight282.08 g/mol
Exact Mass281.98
IUPAC Namemethyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](I)C[C@@H]1O
InChIInChI=1S/C8H11IO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h3,5,7,10H,2,4H2,1H3/t5-,7-/m0/s1
InChIKeyLSFVWNHEFXQTNH-FSPLSTOPSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.08
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate?
The IUPAC name of methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate (CID 118018354) is methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate is COC(=O)C1=CC[C@H](I)C[C@@H]1O.
What is the InChIKey of methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate?
The InChIKey is LSFVWNHEFXQTNH-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H11IO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h3,5,7,10H,2,4H2,1H3/t5-,7-/m0/s1.
What are the key properties of methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate?
methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate has a molecular weight of 282.08 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate is sourced from PubChem (CID 118018354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).