(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol

C12H21Cl2NO3 — CID 166834243

IUPAC(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCC(Cl)(Cl)CC2)C[C@@H]1O
InChIInChI=1S/C12H21Cl2NO3/c13-12(14)3-1-8(2-4-12)5-15-6-9(16)11(18)10(17)7-15/h8-11,16-18H,1-7H2/t9-,10+,11?
InChIKeyYWZKFARNBCADAE-ZACCUICWSA-N
MW298.21 g/mol
LogP0.75
Rot. Bonds2

About (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol

(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol (PubChem CID 166834243) has the molecular formula C12H21Cl2NO3 and a molecular weight of 298.21 g/mol. Its IUPAC name is (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol
PubChem CID166834243
Molecular FormulaC12H21Cl2NO3
Molecular Weight298.21 g/mol
Exact Mass297.09
IUPAC Name(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol
SMILESOC1[C@H](O)CN(CC2CCC(Cl)(Cl)CC2)C[C@@H]1O
InChIInChI=1S/C12H21Cl2NO3/c13-12(14)3-1-8(2-4-12)5-15-6-9(16)11(18)10(17)7-15/h8-11,16-18H,1-7H2/t9-,10+,11?
InChIKeyYWZKFARNBCADAE-ZACCUICWSA-N
XLogP0.75
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol?
The IUPAC name of (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol (CID 166834243) is (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol?
The canonical SMILES for (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol is OC1[C@H](O)CN(CC2CCC(Cl)(Cl)CC2)C[C@@H]1O.
What is the InChIKey of (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol?
The InChIKey is YWZKFARNBCADAE-ZACCUICWSA-N. The full InChI is InChI=1S/C12H21Cl2NO3/c13-12(14)3-1-8(2-4-12)5-15-6-9(16)11(18)10(17)7-15/h8-11,16-18H,1-7H2/t9-,10+,11?.
What are the key properties of (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol?
(3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol has a molecular weight of 298.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(4,4-dichlorocyclohexyl)methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 166834243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).