1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol

C12H9Cl7O — CID 548783

IUPAC1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol
SMILESOC1C(Cl)C2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H9Cl7O/c13-6-2-1-3(7(6)20)5-4(2)10(16)8(14)9(15)11(5,17)12(10,18)19/h2-7,20H,1H2
InChIKeyKAKBPXOZYDVIGI-UHFFFAOYSA-N
MW417.37 g/mol
LogP4.68
Rot. Bonds

About 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol

1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol (PubChem CID 548783) has the molecular formula C12H9Cl7O and a molecular weight of 417.37 g/mol. Its IUPAC name is 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol.

Molecular Properties

Compound Name1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol
PubChem CID548783
Molecular FormulaC12H9Cl7O
Molecular Weight417.37 g/mol
Exact Mass413.85
IUPAC Name1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol
SMILESOC1C(Cl)C2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C12H9Cl7O/c13-6-2-1-3(7(6)20)5-4(2)10(16)8(14)9(15)11(5,17)12(10,18)19/h2-7,20H,1H2
InChIKeyKAKBPXOZYDVIGI-UHFFFAOYSA-N
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
CID 99649825
(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 124922062
(1R,2R,3S,4S,6S,7S)-1,4,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]dec-8-en-3-ol
CID 56842305
(4S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 163453952
(1S,3S,4R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 101029437
(1R,2R,3S,4R,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 171042392
(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
CID 124918226
(1R,2R,3R,4R,5S,6S,7S,8R)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 124923964
(1S,2R,3R,4R,5R,6S,7R,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 98152393
3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene;silver
CID 90332377
(1R,2R,3R,4S,7S,8S,10R,11R,12R,13R,16R,17S)-4,5,6,7,13,14,15,16,19,19,20,20-dodecachloroheptacyclo[9.6.1.14,7.113,16.02,10.03,8.012,17]icosa-5,14-diene
CID 124935103
(1R,2R,3S,6S,7S,8S,9R)-3,4,5,6,12,12-hexachloro-9-iodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 98478186

Frequently Asked Questions

What is the IUPAC name of 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol?
The IUPAC name of 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol (CID 548783) is 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol.
What is the SMILES notation for 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol?
The canonical SMILES for 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol is OC1C(Cl)C2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol?
The InChIKey is KAKBPXOZYDVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl7O/c13-6-2-1-3(7(6)20)5-4(2)10(16)8(14)9(15)11(5,17)12(10,18)19/h2-7,20H,1H2.
What are the key properties of 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol?
1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol has a molecular weight of 417.37 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8,9,10,11,11-heptachlorotetracyclo[6.2.1.13,6.02,7]dodec-9-en-4-ol is sourced from PubChem (CID 548783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).