(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

C10H5Cl7 — CID 98051205

IUPAC(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3C=C[C@@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4-,5+,8+,9+/m1/s1
InChIKeyFRCCEHPWNOQAEU-VVZGCNPUSA-N
MW373.32 g/mol
LogP5.24
Rot. Bonds

About (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 98051205) has the molecular formula C10H5Cl7 and a molecular weight of 373.32 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID98051205
Molecular FormulaC10H5Cl7
Molecular Weight373.32 g/mol
Exact Mass369.82
IUPAC Name(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H]3C=C[C@@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4-,5+,8+,9+/m1/s1
InChIKeyFRCCEHPWNOQAEU-VVZGCNPUSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.32
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 117063826
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CID 174738609
1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene;phosphoric acid
CID 173306790
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
1-fluoro-1-methoxypropane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 87822379
(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
(1S,2S,3S,5S,6R,7S)-1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 121493397
(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
(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
(2S,3R,5R,7R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 91747989

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene (CID 98051205) is (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene is ClC1=C(Cl)[C@@]2(Cl)[C@@H]3C=C[C@@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is FRCCEHPWNOQAEU-VVZGCNPUSA-N. The full InChI is InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H/t3-,4-,5+,8+,9+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 373.32 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 98051205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).