1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C12H11Cl3O6 — CID 5250870

IUPAC1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC1=C(Cl)C2(Cl)C3C(=O)OC(=O)C3C1(Cl)C2(OC)OC
InChIInChI=1S/C12H11Cl3O6/c1-18-7-6(13)10(14)4-5(9(17)21-8(4)16)11(7,15)12(10,19-2)20-3/h4-5H,1-3H3
InChIKeyYUMYXFKEQZAOBA-UHFFFAOYSA-N
MW357.57 g/mol
LogP1.37
Rot. Bonds3

About 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5250870) has the molecular formula C12H11Cl3O6 and a molecular weight of 357.57 g/mol. Its IUPAC name is 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5250870
Molecular FormulaC12H11Cl3O6
Molecular Weight357.57 g/mol
Exact Mass355.96
IUPAC Name1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOC1=C(Cl)C2(Cl)C3C(=O)OC(=O)C3C1(Cl)C2(OC)OC
InChIInChI=1S/C12H11Cl3O6/c1-18-7-6(13)10(14)4-5(9(17)21-8(4)16)11(7,15)12(10,19-2)20-3/h4-5H,1-3H3
InChIKeyYUMYXFKEQZAOBA-UHFFFAOYSA-N
XLogP1.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5250870) is 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COC1=C(Cl)C2(Cl)C3C(=O)OC(=O)C3C1(Cl)C2(OC)OC.
What is the InChIKey of 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YUMYXFKEQZAOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3O6/c1-18-7-6(13)10(14)4-5(9(17)21-8(4)16)11(7,15)12(10,19-2)20-3/h4-5H,1-3H3.
What are the key properties of 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 357.57 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5250870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).