(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene

C14H14Cl6O4 — CID 98519789

IUPAC(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCOC1(OC)C(Cl)=C(Cl)[C@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC
InChIInChI=1S/C14H14Cl6O4/c1-21-13(22-2)7-5(6(15)8(13)16)11(19)9(17)10(18)12(7,20)14(11,23-3)24-4/h5,7H,1-4H3/t5-,7+,11-,12-/m0/s1
InChIKeyIWSUQJWFHGCBLP-OFJDZMCQSA-N
MW458.98 g/mol
LogP4.57
Rot. Bonds4

About (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene

(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 98519789) has the molecular formula C14H14Cl6O4 and a molecular weight of 458.98 g/mol. Its IUPAC name is (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID98519789
Molecular FormulaC14H14Cl6O4
Molecular Weight458.98 g/mol
Exact Mass455.90
IUPAC Name(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCOC1(OC)C(Cl)=C(Cl)[C@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC
InChIInChI=1S/C14H14Cl6O4/c1-21-13(22-2)7-5(6(15)8(13)16)11(19)9(17)10(18)12(7,20)14(11,23-3)24-4/h5,7H,1-4H3/t5-,7+,11-,12-/m0/s1
InChIKeyIWSUQJWFHGCBLP-OFJDZMCQSA-N
XLogP4.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene (CID 98519789) is (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene is COC1(OC)C(Cl)=C(Cl)[C@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(OC)OC.
What is the InChIKey of (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is IWSUQJWFHGCBLP-OFJDZMCQSA-N. The full InChI is InChI=1S/C14H14Cl6O4/c1-21-13(22-2)7-5(6(15)8(13)16)11(19)9(17)10(18)12(7,20)14(11,23-3)24-4/h5,7H,1-4H3/t5-,7+,11-,12-/m0/s1.
What are the key properties of (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene?
(1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 458.98 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-1,3,4,7,8,9-hexachloro-5,5,10,10-tetramethoxytricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 98519789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).