(1R,2S,6S,7S)-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 98483371

IUPAC(1R,2S,6S,7S)-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(=O)C(Cl)=C(Cl)[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-UKKRHICBSA-N
MW481.80 g/mol
LogP4.87
Rot. Bonds2

About (1R,2S,6S,7S)-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,7S)-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 98483371) has the molecular formula C12H6Cl8O3 and a molecular weight of 481.80 g/mol. Its IUPAC name is (1R,2S,6S,7S)-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,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID98483371
Molecular FormulaC12H6Cl8O3
Molecular Weight481.80 g/mol
Exact Mass477.78
IUPAC Name(1R,2S,6S,7S)-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(=O)C(Cl)=C(Cl)[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-UKKRHICBSA-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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Related Compounds

(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
1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 4586094
(1S,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dihydroxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 99951155
2,3,5-trichloro-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 10935019
2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one
CID 6421201
2,3,5-trichloro-4,4-dimethoxycyclopent-2-en-1-one
CID 6425382
(1S,4S,5R,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98550713
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98172672
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 98044432
(1R,4R,5S,6R)-5,6-dibromo-1,2,3,4-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98519523
(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
CID 12989967

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-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,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 98483371) is (1R,2S,6S,7S)-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,7S)-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,7S)-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(=O)C(Cl)=C(Cl)[C@@]12Cl.
What is the InChIKey of (1R,2S,6S,7S)-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-UKKRHICBSA-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,7S)-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,7S)-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,7S)-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 98483371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).