(1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

C12H18O4Si — CID 139195542

IUPAC(1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[Si](C)(C)C1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C12H18O4Si/c1-17(2,3)10-6-4-5-7(10)9(12(15)16)8(6)11(13)14/h4-10H,1-3H3,(H,13,14)(H,15,16)/t6-,7+,8+,9-,10?
InChIKeyCQKUTPGIHGKIKL-ZGHGJDBCSA-N
MW254.36 g/mol
LogP1.91
Rot. Bonds3

About (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

(1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (PubChem CID 139195542) has the molecular formula C12H18O4Si and a molecular weight of 254.36 g/mol. Its IUPAC name is (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
PubChem CID139195542
Molecular FormulaC12H18O4Si
Molecular Weight254.36 g/mol
Exact Mass254.10
IUPAC Name(1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
SMILESC[Si](C)(C)C1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O
InChIInChI=1S/C12H18O4Si/c1-17(2,3)10-6-4-5-7(10)9(12(15)16)8(6)11(13)14/h4-10H,1-3H3,(H,13,14)(H,15,16)/t6-,7+,8+,9-,10?
InChIKeyCQKUTPGIHGKIKL-ZGHGJDBCSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (CID 139195542) is (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is C[Si](C)(C)C1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
The InChIKey is CQKUTPGIHGKIKL-ZGHGJDBCSA-N. The full InChI is InChI=1S/C12H18O4Si/c1-17(2,3)10-6-4-5-7(10)9(12(15)16)8(6)11(13)14/h4-10H,1-3H3,(H,13,14)(H,15,16)/t6-,7+,8+,9-,10?.
What are the key properties of (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid?
(1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid has a molecular weight of 254.36 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 139195542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).