(1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene

C12H11Cl5O2 — CID 134932395

IUPAC(1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene
SMILESC=C=C[C@@H]1[C@H](Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C12H11Cl5O2/c1-4-5-6-7(13)11(17)9(15)8(14)10(6,16)12(11,18-2)19-3/h5-7H,1H2,2-3H3/t6-,7+,10-,11+/m1/s1
InChIKeyVOKGGLCPQJNMDN-KYAGDKKUSA-N
MW364.48 g/mol
LogP4.21
Rot. Bonds3

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

(1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene (PubChem CID 134932395) has the molecular formula C12H11Cl5O2 and a molecular weight of 364.48 g/mol. Its IUPAC name is (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene
PubChem CID134932395
Molecular FormulaC12H11Cl5O2
Molecular Weight364.48 g/mol
Exact Mass361.92
IUPAC Name(1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene
SMILESC=C=C[C@@H]1[C@H](Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(OC)OC
InChIInChI=1S/C12H11Cl5O2/c1-4-5-6-7(13)11(17)9(15)8(14)10(6,16)12(11,18-2)19-3/h5-7H,1H2,2-3H3/t6-,7+,10-,11+/m1/s1
InChIKeyVOKGGLCPQJNMDN-KYAGDKKUSA-N
XLogP4.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.21
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'}

Analyze (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene (CID 134932395) is (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene is C=C=C[C@@H]1[C@H](Cl)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(OC)OC.
What is the InChIKey of (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene?
The InChIKey is VOKGGLCPQJNMDN-KYAGDKKUSA-N. The full InChI is InChI=1S/C12H11Cl5O2/c1-4-5-6-7(13)11(17)9(15)8(14)10(6,16)12(11,18-2)19-3/h5-7H,1H2,2-3H3/t6-,7+,10-,11+/m1/s1.
What are the key properties of (1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene?
(1S,4S,5S,6R)-1,2,3,4,5-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene has a molecular weight of 364.48 g/mol, XLogP of 4.21, 3 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-pentachloro-7,7-dimethoxy-6-propa-1,2-dienylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 134932395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).