9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid

C14H16O6 — CID 2818395

IUPAC9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2C=CC1C1OC(C)(C)OC21
InChIInChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)
InChIKeyNXBKFHYZGJLWMK-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.88
Rot. Bonds2

About 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid

9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid (PubChem CID 2818395) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid.

Molecular Properties

Compound Name9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
PubChem CID2818395
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2C=CC1C1OC(C)(C)OC21
InChIInChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16)
InChIKeyNXBKFHYZGJLWMK-UHFFFAOYSA-N
XLogP0.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The IUPAC name of 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid (CID 2818395) is 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid.
What is the SMILES notation for 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The canonical SMILES for 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid is COC(=O)C1=C(C(=O)O)C2C=CC1C1OC(C)(C)OC21.
What is the InChIKey of 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The InChIKey is NXBKFHYZGJLWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-14(2)19-10-6-4-5-7(11(10)20-14)9(13(17)18-3)8(6)12(15)16/h4-7,10-11H,1-3H3,(H,15,16).
What are the key properties of 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid is sourced from PubChem (CID 2818395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).