(1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one

C12H12Cl4O3 — CID 102322357

IUPAC(1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)C(Cl)[C@]1(Cl)[C@H]1C=CC(=O)[C@H]12
InChIInChI=1S/C12H12Cl4O3/c1-18-12(19-2)10(15)5-3-4-6(17)7(5)11(12,16)9(14)8(10)13/h3-5,7-9H,1-2H3/t5-,7-,8?,9?,10+,11-/m0/s1
InChIKeyKYDVXMWFUROJOU-ACDDWKSNSA-N
MW346.04 g/mol
LogP2.54
Rot. Bonds2

About (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 102322357) has the molecular formula C12H12Cl4O3 and a molecular weight of 346.04 g/mol. Its IUPAC name is (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID102322357
Molecular FormulaC12H12Cl4O3
Molecular Weight346.04 g/mol
Exact Mass343.95
IUPAC Name(1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCOC1(OC)[C@@]2(Cl)C(Cl)C(Cl)[C@]1(Cl)[C@H]1C=CC(=O)[C@H]12
InChIInChI=1S/C12H12Cl4O3/c1-18-12(19-2)10(15)5-3-4-6(17)7(5)11(12,16)9(14)8(10)13/h3-5,7-9H,1-2H3/t5-,7-,8?,9?,10+,11-/m0/s1
InChIKeyKYDVXMWFUROJOU-ACDDWKSNSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.04
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one (CID 102322357) is (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one is COC1(OC)[C@@]2(Cl)C(Cl)C(Cl)[C@]1(Cl)[C@H]1C=CC(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is KYDVXMWFUROJOU-ACDDWKSNSA-N. The full InChI is InChI=1S/C12H12Cl4O3/c1-18-12(19-2)10(15)5-3-4-6(17)7(5)11(12,16)9(14)8(10)13/h3-5,7-9H,1-2H3/t5-,7-,8?,9?,10+,11-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2S,6S,7S)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 346.04 g/mol, XLogP of 2.54, 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)-1,7,8,9-tetrachloro-10,10-dimethoxytricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 102322357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).