(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol

C10H18Cl2O2 — CID 139206925

IUPAC(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESCC(C)(O)[C@@H]1CC[C@@](Cl)(CCl)[C@@H](O)C1
InChIInChI=1S/C10H18Cl2O2/c1-9(2,14)7-3-4-10(12,6-11)8(13)5-7/h7-8,13-14H,3-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyVMSCHAXBCZSLKU-KHQFGBGNSA-N
MW241.16 g/mol
LogP2.13
Rot. Bonds2

About (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol

(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol (PubChem CID 139206925) has the molecular formula C10H18Cl2O2 and a molecular weight of 241.16 g/mol. Its IUPAC name is (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
PubChem CID139206925
Molecular FormulaC10H18Cl2O2
Molecular Weight241.16 g/mol
Exact Mass240.07
IUPAC Name(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol
SMILESCC(C)(O)[C@@H]1CC[C@@](Cl)(CCl)[C@@H](O)C1
InChIInChI=1S/C10H18Cl2O2/c1-9(2,14)7-3-4-10(12,6-11)8(13)5-7/h7-8,13-14H,3-6H2,1-2H3/t7-,8+,10-/m1/s1
InChIKeyVMSCHAXBCZSLKU-KHQFGBGNSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,3-diol
CID 14805263
(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
cis-(3R,5S)-3,5-bis(2-hydroxypropan-2-yl)cyclohexan-1-ol
CID 121423126
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
(1S,2R,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10490251
(1S,2S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohexan-1-ol
CID 40512915
2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989
(1R,4aR,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 15560415
2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol
CID 72978795

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The IUPAC name of (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol (CID 139206925) is (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol is CC(C)(O)[C@@H]1CC[C@@](Cl)(CCl)[C@@H](O)C1.
What is the InChIKey of (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
The InChIKey is VMSCHAXBCZSLKU-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H18Cl2O2/c1-9(2,14)7-3-4-10(12,6-11)8(13)5-7/h7-8,13-14H,3-6H2,1-2H3/t7-,8+,10-/m1/s1.
What are the key properties of (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol?
(1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol has a molecular weight of 241.16 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-chloro-2-(chloromethyl)-5-(2-hydroxypropan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 139206925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).