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

C13H20O4Si — CID 10659550

IUPAC(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)O)[C@H]2[Si](C)(C)C
InChIInChI=1S/C13H20O4Si/c1-17-13(16)10-8-6-5-7(9(10)12(14)15)11(8)18(2,3)4/h5-11H,1-4H3,(H,14,15)/t7-,8+,9-,10+,11+/m0/s1
InChIKeyHXNWMYXEYBYSPZ-OGBGREFGSA-N
MW268.38 g/mol
LogP2.00
Rot. Bonds3

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

(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 10659550) has the molecular formula C13H20O4Si and a molecular weight of 268.38 g/mol. Its IUPAC name is (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID10659550
Molecular FormulaC13H20O4Si
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)O)[C@H]2[Si](C)(C)C
InChIInChI=1S/C13H20O4Si/c1-17-13(16)10-8-6-5-7(9(10)12(14)15)11(8)18(2,3)4/h5-11H,1-4H3,(H,14,15)/t7-,8+,9-,10+,11+/m0/s1
InChIKeyHXNWMYXEYBYSPZ-OGBGREFGSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 10659550) is (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(=O)O)[C@H]2[Si](C)(C)C.
What is the InChIKey of (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HXNWMYXEYBYSPZ-OGBGREFGSA-N. The full InChI is InChI=1S/C13H20O4Si/c1-17-13(16)10-8-6-5-7(9(10)12(14)15)11(8)18(2,3)4/h5-11H,1-4H3,(H,14,15)/t7-,8+,9-,10+,11+/m0/s1.
What are the key properties of (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,7R)-3-methoxycarbonyl-7-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 10659550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).