(1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one

C7H2Cl6O3 — CID 124921806

IUPAC(1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one
SMILESO=C1[C@H](Cl)O[C@](O)(Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]12Cl
InChIInChI=1S/C7H2Cl6O3/c8-1-2(9)6(12)5(1,11)3(14)4(10)16-7(6,13)15/h4,15H/t4-,5-,6+,7+/m1/s1
InChIKeyBZGQLKJNISWUDN-JWXFUTCRSA-N
MW346.81 g/mol
LogP2.69
Rot. Bonds

About (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one

(1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one (PubChem CID 124921806) has the molecular formula C7H2Cl6O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one.

Molecular Properties

Compound Name(1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one
PubChem CID124921806
Molecular FormulaC7H2Cl6O3
Molecular Weight346.81 g/mol
Exact Mass343.81
IUPAC Name(1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one
SMILESO=C1[C@H](Cl)O[C@](O)(Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]12Cl
InChIInChI=1S/C7H2Cl6O3/c8-1-2(9)6(12)5(1,11)3(14)4(10)16-7(6,13)15/h4,15H/t4-,5-,6+,7+/m1/s1
InChIKeyBZGQLKJNISWUDN-JWXFUTCRSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one with MolForge

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Related Compounds

(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 99951155
1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 4586094
(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
CID 11025279
(1S,5R,7S)-6,6,7-trichloro-5-hydroxy-1,3-dimethyl-2-oxabicyclo[3.2.0]heptan-4-one
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CID 54552790
CID 162315217
CID 162315217
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(2R,6R,8S,12R)-1,7,13,14-tetrachloro-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 98523330
4-chloro-4-hydroxydioxetan-3-one
CID 102161112
3-chloro-3-hydroxyoxolane-2,5-dione
CID 91503730
1,2,3,4,5,6,7,7-octachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;dihydrochloride
CID 88735478
(2S,3S,6S)-2,3,4,5,6,7,8-heptachloro-2-(pyrrolidine-1-carbonyl)tricyclo[4.3.0.01,3]nona-4,7-dien-9-one
CID 134932984

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one?
The IUPAC name of (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one (CID 124921806) is (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one.
What is the SMILES notation for (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one?
The canonical SMILES for (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one is O=C1[C@H](Cl)O[C@](O)(Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]12Cl.
What is the InChIKey of (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one?
The InChIKey is BZGQLKJNISWUDN-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H2Cl6O3/c8-1-2(9)6(12)5(1,11)3(14)4(10)16-7(6,13)15/h4,15H/t4-,5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one?
(1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one has a molecular weight of 346.81 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S)-1,2,4,6,7,8-hexachloro-2-hydroxy-3-oxabicyclo[4.2.0]oct-7-en-5-one is sourced from PubChem (CID 124921806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).