5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol

C13H12Cl6O — CID 98615662

IUPAC5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
SMILESCC(C)(O)C#CC[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H12Cl6O/c1-10(2,20)5-3-4-7-6-11(16)8(14)9(15)12(7,17)13(11,18)19/h7,20H,4,6H2,1-2H3/t7-,11+,12+/m1/s1
InChIKeyFSEWYBKECRKVOT-MKCWBWRRSA-N
MW396.96 g/mol
LogP5.00
Rot. Bonds1

About 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol

5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol (PubChem CID 98615662) has the molecular formula C13H12Cl6O and a molecular weight of 396.96 g/mol. Its IUPAC name is 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol.

Molecular Properties

Compound Name5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
PubChem CID98615662
Molecular FormulaC13H12Cl6O
Molecular Weight396.96 g/mol
Exact Mass393.90
IUPAC Name5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol
SMILESCC(C)(O)C#CC[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H12Cl6O/c1-10(2,20)5-3-4-7-6-11(16)8(14)9(15)12(7,17)13(11,18)19/h7,20H,4,6H2,1-2H3/t7-,11+,12+/m1/s1
InChIKeyFSEWYBKECRKVOT-MKCWBWRRSA-N
XLogP5.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
The IUPAC name of 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol (CID 98615662) is 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol.
What is the SMILES notation for 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
The canonical SMILES for 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol is CC(C)(O)C#CC[C@@H]1C[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
The InChIKey is FSEWYBKECRKVOT-MKCWBWRRSA-N. The full InChI is InChI=1S/C13H12Cl6O/c1-10(2,20)5-3-4-7-6-11(16)8(14)9(15)12(7,17)13(11,18)19/h7,20H,4,6H2,1-2H3/t7-,11+,12+/m1/s1.
What are the key properties of 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol?
5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol has a molecular weight of 396.96 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpent-3-yn-2-ol is sourced from PubChem (CID 98615662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).