(1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid

C13H20O2Si — CID 23265769

IUPAC(1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid
SMILESC[C@]12C(C(=O)O)[C@@]1([Si](C)(C)C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H20O2Si/c1-12-8-5-6-9(7-8)13(12,16(2,3)4)10(12)11(14)15/h5-6,8-10H,7H2,1-4H3,(H,14,15)/t8-,9+,10?,12+,13+/m1/s1
InChIKeyFRGMBCAWYUBFTI-QKNASSDJSA-N
MW236.39 g/mol
LogP2.99
Rot. Bonds2

About (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid

(1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid (PubChem CID 23265769) has the molecular formula C13H20O2Si and a molecular weight of 236.39 g/mol. Its IUPAC name is (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid
PubChem CID23265769
Molecular FormulaC13H20O2Si
Molecular Weight236.39 g/mol
Exact Mass236.12
IUPAC Name(1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid
SMILESC[C@]12C(C(=O)O)[C@@]1([Si](C)(C)C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H20O2Si/c1-12-8-5-6-9(7-8)13(12,16(2,3)4)10(12)11(14)15/h5-6,8-10H,7H2,1-4H3,(H,14,15)/t8-,9+,10?,12+,13+/m1/s1
InChIKeyFRGMBCAWYUBFTI-QKNASSDJSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid?
The IUPAC name of (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid (CID 23265769) is (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid.
What is the SMILES notation for (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid?
The canonical SMILES for (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid is C[C@]12C(C(=O)O)[C@@]1([Si](C)(C)C)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid?
The InChIKey is FRGMBCAWYUBFTI-QKNASSDJSA-N. The full InChI is InChI=1S/C13H20O2Si/c1-12-8-5-6-9(7-8)13(12,16(2,3)4)10(12)11(14)15/h5-6,8-10H,7H2,1-4H3,(H,14,15)/t8-,9+,10?,12+,13+/m1/s1.
What are the key properties of (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid?
(1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid has a molecular weight of 236.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylic acid is sourced from PubChem (CID 23265769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).