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

C14H22O2Si — CID 23265872

IUPACmethyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@]2(C)[C@@H]3C=C[C@@H](C3)[C@]12[Si](C)(C)C
InChIInChI=1S/C14H22O2Si/c1-13-9-6-7-10(8-9)14(13,17(3,4)5)11(13)12(15)16-2/h6-7,9-11H,8H2,1-5H3/t9-,10+,11-,13+,14+/m1/s1
InChIKeyMDAVDHKAVLZHHS-QXJJFIIZSA-N
MW250.41 g/mol
LogP3.08
Rot. Bonds2

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

methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (PubChem CID 23265872) has the molecular formula C14H22O2Si and a molecular weight of 250.41 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
PubChem CID23265872
Molecular FormulaC14H22O2Si
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Namemethyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@]2(C)[C@@H]3C=C[C@@H](C3)[C@]12[Si](C)(C)C
InChIInChI=1S/C14H22O2Si/c1-13-9-6-7-10(8-9)14(13,17(3,4)5)11(13)12(15)16-2/h6-7,9-11H,8H2,1-5H3/t9-,10+,11-,13+,14+/m1/s1
InChIKeyMDAVDHKAVLZHHS-QXJJFIIZSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (CID 23265872) is methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is COC(=O)[C@@H]1[C@]2(C)[C@@H]3C=C[C@@H](C3)[C@]12[Si](C)(C)C.
What is the InChIKey of methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The InChIKey is MDAVDHKAVLZHHS-QXJJFIIZSA-N. The full InChI is InChI=1S/C14H22O2Si/c1-13-9-6-7-10(8-9)14(13,17(3,4)5)11(13)12(15)16-2/h6-7,9-11H,8H2,1-5H3/t9-,10+,11-,13+,14+/m1/s1.
What are the key properties of methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate has a molecular weight of 250.41 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S,5R)-2-methyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is sourced from PubChem (CID 23265872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).