(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione

C11H2Cl6O2 — CID 11025279

IUPAC(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
SMILESO=C1C=CC(=O)C2=C1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C11H2Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2H/t9-,10+
InChIKeyZGKZODKOAMGYRM-AOOOYVTPSA-N
MW378.85 g/mol
LogP3.84
Rot. Bonds

About (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione

(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione (PubChem CID 11025279) has the molecular formula C11H2Cl6O2 and a molecular weight of 378.85 g/mol. Its IUPAC name is (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione.

Molecular Properties

Compound Name(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
PubChem CID11025279
Molecular FormulaC11H2Cl6O2
Molecular Weight378.85 g/mol
Exact Mass375.82
IUPAC Name(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
SMILESO=C1C=CC(=O)C2=C1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C11H2Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2H/t9-,10+
InChIKeyZGKZODKOAMGYRM-AOOOYVTPSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,7R,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 98633400
2,3-bis(bromomethyl)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene
CID 165344183
(6-acetyloxy-1,8,9,10,11,11-hexachloro-3-tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraenyl) acetate
CID 2795220
5,8-dichloronaphthalene-1,4-dione
CID 4568698
5,5-dichlorocyclopent-3-ene-1,2-dione
CID 53428246
2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone
CID 131861496
2-chlorocyclohexa-2,5-diene-1,4-dione;hydron
CID 174851627
CID 162315217
CID 162315217
(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
(1R,2R,6S,7S)-10-bromo-1,7,8,9,10-pentachloro-3,5-dioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 10834985
[4-[(1S,4R)-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]phenyl]-[(1R,4S)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hepta-2,5-dienyl]methanone
CID 11967033
[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate
CID 56956393

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The IUPAC name of (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) is (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione.
What is the SMILES notation for (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The canonical SMILES for (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione is O=C1C=CC(=O)C2=C1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The InChIKey is ZGKZODKOAMGYRM-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H2Cl6O2/c12-7-8(13)10(15)6-4(19)2-1-3(18)5(6)9(7,14)11(10,16)17/h1-2H/t9-,10+.
What are the key properties of (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione has a molecular weight of 378.85 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione is sourced from PubChem (CID 11025279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).