(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol

C10H6Cl6O — CID 100972507

IUPAC(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESO[C@H]1C=C[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H/t3-,4+,5-,8+,9-/m1/s1
InChIKeyYQWCIPIEEBVRNY-IYSJDXJNSA-N
MW354.88 g/mol
LogP3.99
Rot. Bonds

About (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol

(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (PubChem CID 100972507) has the molecular formula C10H6Cl6O and a molecular weight of 354.88 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
PubChem CID100972507
Molecular FormulaC10H6Cl6O
Molecular Weight354.88 g/mol
Exact Mass351.85
IUPAC Name(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESO[C@H]1C=C[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H/t3-,4+,5-,8+,9-/m1/s1
InChIKeyYQWCIPIEEBVRNY-IYSJDXJNSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol with MolForge

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Related Compounds

(1R,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 117063826
(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 98051205
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid
CID 173306790
butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 174738609
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;tetraethylazanium
CID 174728146
zinc;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;sulfate;hydrate
CID 173044405
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;1,3-oxazole
CID 87090411
(1R,2S,3S,6S,7R,8R,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-en-12-ol
CID 98457772
1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 87822379
(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,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
(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene
CID 99676296

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The IUPAC name of (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (CID 100972507) is (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.
What is the SMILES notation for (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The canonical SMILES for (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is O[C@H]1C=C[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The InChIKey is YQWCIPIEEBVRNY-IYSJDXJNSA-N. The full InChI is InChI=1S/C10H6Cl6O/c11-6-7(12)9(14)5-3(1-2-4(5)17)8(6,13)10(9,15)16/h1-5,17H/t3-,4+,5-,8+,9-/m1/s1.
What are the key properties of (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
(1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol has a molecular weight of 354.88 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S)-1,7,8,9,10,10-hexachlorotricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is sourced from PubChem (CID 100972507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).