(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol

C13H17ClO4 — CID 100947422

IUPAC(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol
SMILESO[C@@H]1[C@@H](Cl)[C@@H](OCc2ccccc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C13H17ClO4/c14-11-12(17)9(15)6-10(16)13(11)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7H2/t9-,10+,11-,12+,13+/m1/s1
InChIKeyLWTPZTBOPJHOSZ-FHUSYTEZSA-N
MW272.73 g/mol
LogP0.67
Rot. Bonds3

About (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol

(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol (PubChem CID 100947422) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol.

Molecular Properties

Compound Name(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol
PubChem CID100947422
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol
SMILESO[C@@H]1[C@@H](Cl)[C@@H](OCc2ccccc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C13H17ClO4/c14-11-12(17)9(15)6-10(16)13(11)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7H2/t9-,10+,11-,12+,13+/m1/s1
InChIKeyLWTPZTBOPJHOSZ-FHUSYTEZSA-N
XLogP0.67
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,3R,4S)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 70901451
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(1S,2R,3R,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 10025814
(1S,2S,3S,4R,5R)-5-amino-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 15460032

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol?
The IUPAC name of (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol (CID 100947422) is (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol.
What is the SMILES notation for (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol?
The canonical SMILES for (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol is O[C@@H]1[C@@H](Cl)[C@@H](OCc2ccccc2)[C@@H](O)C[C@H]1O.
What is the InChIKey of (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol?
The InChIKey is LWTPZTBOPJHOSZ-FHUSYTEZSA-N. The full InChI is InChI=1S/C13H17ClO4/c14-11-12(17)9(15)6-10(16)13(11)18-7-8-4-2-1-3-5-8/h1-5,9-13,15-17H,6-7H2/t9-,10+,11-,12+,13+/m1/s1.
What are the key properties of (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol?
(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol has a molecular weight of 272.73 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol is sourced from PubChem (CID 100947422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).