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

C9H3Cl5O3 — CID 20624592

IUPAC1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1Cl
InChIInChI=1S/C9H3Cl5O3/c10-3-4(11)9(14)2-1(5(15)17-6(2)16)8(3,13)7(9)12/h1-2,7H
InChIKeySPNJRJLWYJXHLM-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.58
Rot. Bonds

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

1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 20624592) has the molecular formula C9H3Cl5O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID20624592
Molecular FormulaC9H3Cl5O3
Molecular Weight336.39 g/mol
Exact Mass333.85
IUPAC Name1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1Cl
InChIInChI=1S/C9H3Cl5O3/c10-3-4(11)9(14)2-1(5(15)17-6(2)16)8(3,13)7(9)12/h1-2,7H
InChIKeySPNJRJLWYJXHLM-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,6R,8S,12R)-1,7,13,14-tetrachloro-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 98523330
(1R,5R,6R,7S)-6,7-dichloro-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 98100728
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98229912
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
CID 163649355
3,4-bis(phosphanyl)oxolane-2,5-dione
CID 88635886
benzene-1,2,4-tricarboxylic acid;1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 174909586
(1S,2S,6S,7R)-2-chloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98518230
6,12-dioxapentacyclo[7.5.0.01,3.04,8.010,14]tetradecane-5,7,11,13-tetrone
CID 149335878
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
(15S,19R)-1-chloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98268526
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

Frequently Asked Questions

What is the IUPAC name of 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 20624592) is 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1Cl.
What is the InChIKey of 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SPNJRJLWYJXHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl5O3/c10-3-4(11)9(14)2-1(5(15)17-6(2)16)8(3,13)7(9)12/h1-2,7H.
What are the key properties of 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 336.39 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,8,9,10-pentachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 20624592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).