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

C11H13Cl5O2 — CID 59902043

IUPAC(5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](CCl)[C@@H]2C
InChIInChI=1S/C11H13Cl5O2/c1-5-6(4-12)10(16)8(14)7(13)9(5,15)11(10,17-2)18-3/h5-6H,4H2,1-3H3/t5-,6-,9?,10?/m0/s1
InChIKeyXPRGPTYTAHWALE-SQIYRPLWSA-N
MW354.49 g/mol
LogP4.14
Rot. Bonds3

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

(5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene (PubChem CID 59902043) has the molecular formula C11H13Cl5O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene
PubChem CID59902043
Molecular FormulaC11H13Cl5O2
Molecular Weight354.49 g/mol
Exact Mass351.94
IUPAC Name(5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene
SMILESCOC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](CCl)[C@@H]2C
InChIInChI=1S/C11H13Cl5O2/c1-5-6(4-12)10(16)8(14)7(13)9(5,15)11(10,17-2)18-3/h5-6H,4H2,1-3H3/t5-,6-,9?,10?/m0/s1
InChIKeyXPRGPTYTAHWALE-SQIYRPLWSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.14
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-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene (CID 59902043) is (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene is COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)[C@@H](CCl)[C@@H]2C.
What is the InChIKey of (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene?
The InChIKey is XPRGPTYTAHWALE-SQIYRPLWSA-N. The full InChI is InChI=1S/C11H13Cl5O2/c1-5-6(4-12)10(16)8(14)7(13)9(5,15)11(10,17-2)18-3/h5-6H,4H2,1-3H3/t5-,6-,9?,10?/m0/s1.
What are the key properties of (5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene?
(5R,6S)-1,2,3,4-tetrachloro-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene has a molecular weight of 354.49 g/mol, XLogP of 4.14, 3 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-5-(chloromethyl)-7,7-dimethoxy-6-methylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59902043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).