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

C16H24O2Si — CID 23265361

IUPACmethyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@]2(C3CC3)[C@H]3C=C[C@H](C3)[C@@]12[Si](C)(C)C
InChIInChI=1S/C16H24O2Si/c1-18-14(17)13-15(10-5-6-10)11-7-8-12(9-11)16(13,15)19(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3/t11-,12+,13+,15+,16+/m0/s1
InChIKeyQVRVPYJZQOUHPE-YAYDYNKSSA-N
MW276.45 g/mol
LogP3.47
Rot. Bonds3

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

methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (PubChem CID 23265361) has the molecular formula C16H24O2Si and a molecular weight of 276.45 g/mol. Its IUPAC name is methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
PubChem CID23265361
Molecular FormulaC16H24O2Si
Molecular Weight276.45 g/mol
Exact Mass276.15
IUPAC Namemethyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@]2(C3CC3)[C@H]3C=C[C@H](C3)[C@@]12[Si](C)(C)C
InChIInChI=1S/C16H24O2Si/c1-18-14(17)13-15(10-5-6-10)11-7-8-12(9-11)16(13,15)19(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3/t11-,12+,13+,15+,16+/m0/s1
InChIKeyQVRVPYJZQOUHPE-YAYDYNKSSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.47
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 (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate (CID 23265361) is methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is COC(=O)[C@@H]1[C@@]2(C3CC3)[C@H]3C=C[C@H](C3)[C@@]12[Si](C)(C)C.
What is the InChIKey of methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
The InChIKey is QVRVPYJZQOUHPE-YAYDYNKSSA-N. The full InChI is InChI=1S/C16H24O2Si/c1-18-14(17)13-15(10-5-6-10)11-7-8-12(9-11)16(13,15)19(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3/t11-,12+,13+,15+,16+/m0/s1.
What are the key properties of methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate?
methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate has a molecular weight of 276.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4R,5S)-2-cyclopropyl-4-trimethylsilyltricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate is sourced from PubChem (CID 23265361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).