3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H22O7 — CID 118573541

IUPAC3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1C2C=CC1C(C(=O)OC(=O)C1C3C=CC(C3C)C1C(=O)O)C2C(=O)O
InChIInChI=1S/C20H22O7/c1-7-9-3-5-11(7)15(13(9)17(21)22)19(25)27-20(26)16-12-6-4-10(8(12)2)14(16)18(23)24/h3-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQFOIOLLRYUVMW-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.59
Rot. Bonds4

About 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 118573541) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID118573541
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1C2C=CC1C(C(=O)OC(=O)C1C3C=CC(C3C)C1C(=O)O)C2C(=O)O
InChIInChI=1S/C20H22O7/c1-7-9-3-5-11(7)15(13(9)17(21)22)19(25)27-20(26)16-12-6-4-10(8(12)2)14(16)18(23)24/h3-16H,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQFOIOLLRYUVMW-UHFFFAOYSA-N
XLogP1.59
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
2,4-dimethylcyclobutane-1,3-dicarboxylic acid
CID 123455238
3-iodo-6-methylbicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 167151266
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10659550
8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid
CID 22214553
5-methylcyclopentane-1,2,3,4-tetracarboxylic acid
CID 20514196
7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 20677737
(1S,2R,4R,5S,6S,7S)-7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 99947138
7-propan-2-yloxycarbonyltricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 46779159
(1S,2S,3R,4S,5R,6R)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 26987924
(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 51665552

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 118573541) is 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1C2C=CC1C(C(=O)OC(=O)C1C3C=CC(C3C)C1C(=O)O)C2C(=O)O.
What is the InChIKey of 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BQFOIOLLRYUVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O7/c1-7-9-3-5-11(7)15(13(9)17(21)22)19(25)27-20(26)16-12-6-4-10(8(12)2)14(16)18(23)24/h3-16H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 118573541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).