2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O4 — CID 58599569

IUPAC2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=CC2OC1C1(C)C(=O)OC(=O)C21
InChIInChI=1S/C10H10O4/c1-4-3-5-6-8(11)14-9(12)10(6,2)7(4)13-5/h3,5-7H,1-2H3
InChIKeyCQUCPMJNKGWQSQ-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.42
Rot. Bonds

About 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 58599569) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID58599569
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=CC2OC1C1(C)C(=O)OC(=O)C21
InChIInChI=1S/C10H10O4/c1-4-3-5-6-8(11)14-9(12)10(6,2)7(4)13-5/h3,5-7H,1-2H3
InChIKeyCQUCPMJNKGWQSQ-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 58599569) is 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=CC2OC1C1(C)C(=O)OC(=O)C21.
What is the InChIKey of 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CQUCPMJNKGWQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-4-3-5-6-8(11)14-9(12)10(6,2)7(4)13-5/h3,5-7H,1-2H3.
What are the key properties of 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 194.19 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 58599569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).