(5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene

C11H14Cl4O2 — CID 59902040

IUPAC(5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](C)[C@H]2C
InChIInChI=1S/C11H14Cl4O2/c1-5-6(2)10(15)8(13)7(12)9(5,14)11(10,16-3)17-4/h5-6H,1-4H3/t5-,6+,9?,10?
InChIKeyRROHQIKCAQNTFZ-XQWDCPGCSA-N
MW320.04 g/mol
LogP3.92
Rot. Bonds2

About (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene

(5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene (PubChem CID 59902040) has the molecular formula C11H14Cl4O2 and a molecular weight of 320.04 g/mol. Its IUPAC name is (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene
PubChem CID59902040
Molecular FormulaC11H14Cl4O2
Molecular Weight320.04 g/mol
Exact Mass317.97
IUPAC Name(5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](C)[C@H]2C
InChIInChI=1S/C11H14Cl4O2/c1-5-6(2)10(15)8(13)7(12)9(5,14)11(10,16-3)17-4/h5-6H,1-4H3/t5-,6+,9?,10?
InChIKeyRROHQIKCAQNTFZ-XQWDCPGCSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.04
LogP ≤ 53.92
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 (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene (CID 59902040) is (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](C)[C@H]2C.
What is the InChIKey of (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene?
The InChIKey is RROHQIKCAQNTFZ-XQWDCPGCSA-N. The full InChI is InChI=1S/C11H14Cl4O2/c1-5-6(2)10(15)8(13)7(12)9(5,14)11(10,16-3)17-4/h5-6H,1-4H3/t5-,6+,9?,10?.
What are the key properties of (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene?
(5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene has a molecular weight of 320.04 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-1,2,3,4-tetrachloro-7,7-dimethoxy-5,6-dimethylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59902040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).