3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C22H32Cl2O7Si2 — CID 87750601

IUPAC3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[Si](C)(Cl)C1CC2CC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(C1C(=O)O)C([Si](C)(C)Cl)C2
InChIInChI=1S/C22H32Cl2O7Si2/c1-32(2,23)13-7-9-5-11(13)17(19(25)26)15(9)21(29)31-22(30)16-10-6-12(18(16)20(27)28)14(8-10)33(3,4)24/h9-18H,5-8H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyWQYQWMJUACWTKW-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.40
Rot. Bonds6

About 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 87750601) has the molecular formula C22H32Cl2O7Si2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID87750601
Molecular FormulaC22H32Cl2O7Si2
Molecular Weight535.57 g/mol
Exact Mass534.11
IUPAC Name3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[Si](C)(Cl)C1CC2CC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(C1C(=O)O)C([Si](C)(C)Cl)C2
InChIInChI=1S/C22H32Cl2O7Si2/c1-32(2,23)13-7-9-5-11(13)17(19(25)26)15(9)21(29)31-22(30)16-10-6-12(18(16)20(27)28)14(8-10)33(3,4)24/h9-18H,5-8H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyWQYQWMJUACWTKW-UHFFFAOYSA-N
XLogP4.40
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
(1R,2R,3S,4R,5R)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 130754555
(1R,2R,3S,4S,5S)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98523903
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
3-ethoxycarbonyl-6-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 138570710
(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
CID 131034566
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
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
3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 138571002
5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86218903
6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 138557194

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 87750601) is 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid is C[Si](C)(Cl)C1CC2CC1C(C(=O)O)C2C(=O)OC(=O)C1C2CC(C1C(=O)O)C([Si](C)(C)Cl)C2.
What is the InChIKey of 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WQYQWMJUACWTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2O7Si2/c1-32(2,23)13-7-9-5-11(13)17(19(25)26)15(9)21(29)31-22(30)16-10-6-12(18(16)20(27)28)14(8-10)33(3,4)24/h9-18H,5-8H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 535.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-5-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carbonyl]oxycarbonyl-6-[chloro(dimethyl)silyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 87750601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).