cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol

C12H17ClO — CID 56983155

IUPACcis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol
SMILESO[C@@H]1CCC[C@H]1CC1=CCC=CC1Cl
InChIInChI=1S/C12H17ClO/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h2,4,6,10-12,14H,1,3,5,7-8H2/t10-,11?,12+/m0/s1
InChIKeyDENZEXUSHGTRKM-ASKATJPDSA-N
MW212.72 g/mol
LogP3.03
Rot. Bonds2

About cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol

cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol (PubChem CID 56983155) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol
PubChem CID56983155
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Namecis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol
SMILESO[C@@H]1CCC[C@H]1CC1=CCC=CC1Cl
InChIInChI=1S/C12H17ClO/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h2,4,6,10-12,14H,1,3,5,7-8H2/t10-,11?,12+/m0/s1
InChIKeyDENZEXUSHGTRKM-ASKATJPDSA-N
XLogP3.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-5-(cyclohexen-1-yl)-3-fluorohexan-2-ol
CID 153333915
3-Chloro-5-(cyclohexen-1-yl)-4-fluorohexan-2-ol
CID 153333928
(2R)-1-chloro-4-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol
CID 44222067
(2R)-1-chloro-4-[(6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]butan-2-ol
CID 135040007
(4R,6S)-2-(chloromethyl)-6,10-dimethylundeca-1,9-dien-4-ol
CID 138977954
(E,2R)-8-[(1S,3R)-3-chlorocyclopentyl]oct-7-en-2-ol
CID 68167526
(E)-8-(3-chlorocyclopentyl)oct-7-en-2-ol;ethane;heptane;methane
CID 143845918
3-(Chloromethyl)-1-cyclohex-3-en-1-ylbut-3-en-1-ol
CID 10888939
(1R,2R)-1-chloro-1-(cyclohexen-1-yl)-3-methylbutan-2-ol
CID 12123012
trans-(1S,2S)-2-[(E)-4-chlorobut-1-enyl]cyclohexan-1-ol
CID 12143494
trans-(1S,2S)-2-[(E)-4-chlorobut-1-enyl]cyclopentan-1-ol
CID 12143495
5-Chloro-1-cyclopent-2-en-1-yl-3-methylidenepentan-2-ol
CID 12957924

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol (CID 56983155) is cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol is O[C@@H]1CCC[C@H]1CC1=CCC=CC1Cl.
What is the InChIKey of cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol?
The InChIKey is DENZEXUSHGTRKM-ASKATJPDSA-N. The full InChI is InChI=1S/C12H17ClO/c13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)14/h2,4,6,10-12,14H,1,3,5,7-8H2/t10-,11?,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol?
cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol has a molecular weight of 212.72 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(6-chlorocyclohexa-1,4-dien-1-yl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 56983155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).