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

C24H22O7 — CID 21139698

IUPAC8-(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
SMILESO=C(O)C1C2C=CC(C3C=CC32)C1C(=O)OC(=O)C1C2C=CC(C3C=CC32)C1C(=O)O
InChIInChI=1S/C24H22O7/c25-21(26)17-13-5-7-15(11-3-1-9(11)13)19(17)23(29)31-24(30)20-16-8-6-14(18(20)22(27)28)10-2-4-12(10)16/h1-20H,(H,25,26)(H,27,28)
InChIKeyITXWDBNJPBVXBU-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.93
Rot. Bonds4

About 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

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 (PubChem CID 21139698) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID21139698
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name8-(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
SMILESO=C(O)C1C2C=CC(C3C=CC32)C1C(=O)OC(=O)C1C2C=CC(C3C=CC32)C1C(=O)O
InChIInChI=1S/C24H22O7/c25-21(26)17-13-5-7-15(11-3-1-9(11)13)19(17)23(29)31-24(30)20-16-8-6-14(18(20)22(27)28)10-2-4-12(10)16/h1-20H,(H,25,26)(H,27,28)
InChIKeyITXWDBNJPBVXBU-UHFFFAOYSA-N
XLogP1.93
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.93
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

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
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
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
7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 20677737
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10659550
(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
CID 98164101
bis(trimethylsilyl) (1S,2R,5R,6S,7R,8R)-tricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 124783515
(1S,4R,5S,6R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylic acid
CID 98556567
2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69045635
(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,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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1C2C=CC(C3C=CC32)C1C(=O)OC(=O)C1C2C=CC(C3C=CC32)C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is ITXWDBNJPBVXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O7/c25-21(26)17-13-5-7-15(11-3-1-9(11)13)19(17)23(29)31-24(30)20-16-8-6-14(18(20)22(27)28)10-2-4-12(10)16/h1-20H,(H,25,26)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 422.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21139698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).