(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene

C9H8Cl6O2 — CID 98172672

IUPAC(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H](Cl)[C@H]2Cl
InChIInChI=1S/C9H8Cl6O2/c1-16-9(17-2)7(14)3(10)4(11)8(9,15)6(13)5(7)12/h3-4H,1-2H3/t3-,4+,7-,8-/m0/s1
InChIKeyHVDYUTDWJCDTJP-KJQSODDZSA-N
MW360.88 g/mol
LogP3.86
Rot. Bonds2

About (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene

(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene (PubChem CID 98172672) has the molecular formula C9H8Cl6O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
PubChem CID98172672
Molecular FormulaC9H8Cl6O2
Molecular Weight360.88 g/mol
Exact Mass357.87
IUPAC Name(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H](Cl)[C@H]2Cl
InChIInChI=1S/C9H8Cl6O2/c1-16-9(17-2)7(14)3(10)4(11)8(9,15)6(13)5(7)12/h3-4H,1-2H3/t3-,4+,7-,8-/m0/s1
InChIKeyHVDYUTDWJCDTJP-KJQSODDZSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene (CID 98172672) is (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H](Cl)[C@H]2Cl.
What is the InChIKey of (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is HVDYUTDWJCDTJP-KJQSODDZSA-N. The full InChI is InChI=1S/C9H8Cl6O2/c1-16-9(17-2)7(14)3(10)4(11)8(9,15)6(13)5(7)12/h3-4H,1-2H3/t3-,4+,7-,8-/m0/s1.
What are the key properties of (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene?
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 360.88 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 98172672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).