(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C12H6Cl8O3 — CID 98483372

IUPAC(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]12Cl
InChIInChI=1S/C12H6Cl8O3/c1-22-12(23-2)9(18)5(15)6(16)10(12,19)11(20)7(21)3(13)4(14)8(9,11)17/h1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeyVIWDWEHVBQLRMO-LNFKQOIKSA-N
MW481.80 g/mol
LogP4.87
Rot. Bonds2

About (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 98483372) has the molecular formula C12H6Cl8O3 and a molecular weight of 481.80 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID98483372
Molecular FormulaC12H6Cl8O3
Molecular Weight481.80 g/mol
Exact Mass477.78
IUPAC Name(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]12Cl
InChIInChI=1S/C12H6Cl8O3/c1-22-12(23-2)9(18)5(15)6(16)10(12,19)11(20)7(21)3(13)4(14)8(9,11)17/h1-2H3/t8-,9+,10+,11+/m0/s1
InChIKeyVIWDWEHVBQLRMO-LNFKQOIKSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.80
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 98483372) is (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@@]12Cl.
What is the InChIKey of (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is VIWDWEHVBQLRMO-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H6Cl8O3/c1-22-12(23-2)9(18)5(15)6(16)10(12,19)11(20)7(21)3(13)4(14)8(9,11)17/h1-2H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 481.80 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 98483372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).