(1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol

C7H12Cl2O2 — CID 11878093

IUPAC(1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol
SMILESOC[C@@H]1C[C@H](Cl)C[C@H](Cl)[C@@H]1O
InChIInChI=1S/C7H12Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h4-7,10-11H,1-3H2/t4-,5-,6-,7+/m0/s1
InChIKeyKHXAEMABSWIAKK-ZTYPAOSTSA-N
MW199.08 g/mol
LogP0.96
Rot. Bonds1

About (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol

(1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 11878093) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol
PubChem CID11878093
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name(1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol
SMILESOC[C@@H]1C[C@H](Cl)C[C@H](Cl)[C@@H]1O
InChIInChI=1S/C7H12Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h4-7,10-11H,1-3H2/t4-,5-,6-,7+/m0/s1
InChIKeyKHXAEMABSWIAKK-ZTYPAOSTSA-N
XLogP0.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol (CID 11878093) is (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol is OC[C@@H]1C[C@H](Cl)C[C@H](Cl)[C@@H]1O.
What is the InChIKey of (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is KHXAEMABSWIAKK-ZTYPAOSTSA-N. The full InChI is InChI=1S/C7H12Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h4-7,10-11H,1-3H2/t4-,5-,6-,7+/m0/s1.
What are the key properties of (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol?
(1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 199.08 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S)-2,4-dichloro-6-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 11878093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).