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

C16H26O2Si — CID 23265970

IUPACmethyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCCC[C@@]12[C@@H]3C=C[C@@H](C3)[C@]1([Si](C)(C)C)[C@H]2C(=O)OC
InChIInChI=1S/C16H26O2Si/c1-6-9-15-11-7-8-12(10-11)16(15,19(3,4)5)13(15)14(17)18-2/h7-8,11-13H,6,9-10H2,1-5H3/t11-,12+,13+,15+,16+/m1/s1
InChIKeyMCFIZHMKKGQDOV-FDICVXPISA-N
MW278.47 g/mol
LogP3.86
Rot. Bonds4

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

methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (PubChem CID 23265970) has the molecular formula C16H26O2Si and a molecular weight of 278.47 g/mol. Its IUPAC name is methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
PubChem CID23265970
Molecular FormulaC16H26O2Si
Molecular Weight278.47 g/mol
Exact Mass278.17
IUPAC Namemethyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCCC[C@@]12[C@@H]3C=C[C@@H](C3)[C@]1([Si](C)(C)C)[C@H]2C(=O)OC
InChIInChI=1S/C16H26O2Si/c1-6-9-15-11-7-8-12(10-11)16(15,19(3,4)5)13(15)14(17)18-2/h7-8,11-13H,6,9-10H2,1-5H3/t11-,12+,13+,15+,16+/m1/s1
InChIKeyMCFIZHMKKGQDOV-FDICVXPISA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.86
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,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (CID 23265970) is methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is CCC[C@@]12[C@@H]3C=C[C@@H](C3)[C@]1([Si](C)(C)C)[C@H]2C(=O)OC.
What is the InChIKey of methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The InChIKey is MCFIZHMKKGQDOV-FDICVXPISA-N. The full InChI is InChI=1S/C16H26O2Si/c1-6-9-15-11-7-8-12(10-11)16(15,19(3,4)5)13(15)14(17)18-2/h7-8,11-13H,6,9-10H2,1-5H3/t11-,12+,13+,15+,16+/m1/s1.
What are the key properties of methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate has a molecular weight of 278.47 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4S,5R)-2-propyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is sourced from PubChem (CID 23265970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).