(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol

C18H29ClOS — CID 141316966

IUPAC(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
SMILESCCCCCC[C@@H]1[C@@H](CCCc2cccs2)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C18H29ClOS/c1-2-3-4-5-10-16-15(17(19)13-18(16)20)11-6-8-14-9-7-12-21-14/h7,9,12,15-18,20H,2-6,8,10-11,13H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyACCVJDBWGFUOBO-BRSBDYLESA-N
MW328.95 g/mol
LogP5.65
Rot. Bonds9

About (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol

(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol (PubChem CID 141316966) has the molecular formula C18H29ClOS and a molecular weight of 328.95 g/mol. Its IUPAC name is (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
PubChem CID141316966
Molecular FormulaC18H29ClOS
Molecular Weight328.95 g/mol
Exact Mass328.16
IUPAC Name(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
SMILESCCCCCC[C@@H]1[C@@H](CCCc2cccs2)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C18H29ClOS/c1-2-3-4-5-10-16-15(17(19)13-18(16)20)11-6-8-14-9-7-12-21-14/h7,9,12,15-18,20H,2-6,8,10-11,13H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyACCVJDBWGFUOBO-BRSBDYLESA-N
XLogP5.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.95
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
The IUPAC name of (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol (CID 141316966) is (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol is CCCCCC[C@@H]1[C@@H](CCCc2cccs2)[C@H](Cl)C[C@H]1O.
What is the InChIKey of (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
The InChIKey is ACCVJDBWGFUOBO-BRSBDYLESA-N. The full InChI is InChI=1S/C18H29ClOS/c1-2-3-4-5-10-16-15(17(19)13-18(16)20)11-6-8-14-9-7-12-21-14/h7,9,12,15-18,20H,2-6,8,10-11,13H2,1H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol?
(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol has a molecular weight of 328.95 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol is sourced from PubChem (CID 141316966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).