4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid

C17H14O4 — CID 100935166

IUPAC4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid
SMILESO=C(O)c1ccc(C2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H14O4/c18-15-12-10-5-6-11(7-10)13(12)16(19)14(15)8-1-3-9(4-2-8)17(20)21/h1-6,10-14H,7H2,(H,20,21)/t10-,11+,12+,13-,14?
InChIKeyMOPJMVHBMCHPLH-PLADLKKGSA-N
MW282.30 g/mol
LogP2.06
Rot. Bonds2

About 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid

4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid (PubChem CID 100935166) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid
PubChem CID100935166
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid
SMILESO=C(O)c1ccc(C2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C17H14O4/c18-15-12-10-5-6-11(7-10)13(12)16(19)14(15)8-1-3-9(4-2-8)17(20)21/h1-6,10-14H,7H2,(H,20,21)/t10-,11+,12+,13-,14?
InChIKeyMOPJMVHBMCHPLH-PLADLKKGSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid?
The IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid (CID 100935166) is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid?
The canonical SMILES for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid is O=C(O)c1ccc(C2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid?
The InChIKey is MOPJMVHBMCHPLH-PLADLKKGSA-N. The full InChI is InChI=1S/C17H14O4/c18-15-12-10-5-6-11(7-10)13(12)16(19)14(15)8-1-3-9(4-2-8)17(20)21/h1-6,10-14H,7H2,(H,20,21)/t10-,11+,12+,13-,14?.
What are the key properties of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid?
4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid is sourced from PubChem (CID 100935166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).