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

C14H15FO6 — CID 3602126

IUPAC1-fluoro-9-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=CC1(F)C1OC(C)(C)OC21
InChIInChI=1S/C14H15FO6/c1-13(2)20-9-6-4-5-14(15,10(9)21-13)8(12(18)19-3)7(6)11(16)17/h4-6,9-10H,1-3H3,(H,16,17)
InChIKeyHRSMCDCZEHDEGR-UHFFFAOYSA-N
MW298.27 g/mol
LogP0.97
Rot. Bonds2

About 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid

1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid (PubChem CID 3602126) has the molecular formula C14H15FO6 and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
PubChem CID3602126
Molecular FormulaC14H15FO6
Molecular Weight298.27 g/mol
Exact Mass298.09
IUPAC Name1-fluoro-9-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=CC1(F)C1OC(C)(C)OC21
InChIInChI=1S/C14H15FO6/c1-13(2)20-9-6-4-5-14(15,10(9)21-13)8(12(18)19-3)7(6)11(16)17/h4-6,9-10H,1-3H3,(H,16,17)
InChIKeyHRSMCDCZEHDEGR-UHFFFAOYSA-N
XLogP0.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 50.97
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 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The IUPAC name of 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid (CID 3602126) is 1-fluoro-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 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The canonical SMILES for 1-fluoro-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=CC1(F)C1OC(C)(C)OC21.
What is the InChIKey of 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
The InChIKey is HRSMCDCZEHDEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO6/c1-13(2)20-9-6-4-5-14(15,10(9)21-13)8(12(18)19-3)7(6)11(16)17/h4-6,9-10H,1-3H3,(H,16,17).
What are the key properties of 1-fluoro-9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid?
1-fluoro-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 298.27 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-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 3602126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).