methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate

C17H28O5Si — CID 101487465

IUPACmethyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)O2
InChIInChI=1S/C17H28O5Si/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,13(18)20-6)17(12,5)14(19)21-11/h9-12H,1-8H3/t11-,12-,16+,17-/m0/s1
InChIKeyNTMISOBWARSXJS-NQERCMRGSA-N
MW340.49 g/mol
LogP3.06
Rot. Bonds3

About methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate

methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate (PubChem CID 101487465) has the molecular formula C17H28O5Si and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
PubChem CID101487465
Molecular FormulaC17H28O5Si
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Namemethyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)O2
InChIInChI=1S/C17H28O5Si/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,13(18)20-6)17(12,5)14(19)21-11/h9-12H,1-8H3/t11-,12-,16+,17-/m0/s1
InChIKeyNTMISOBWARSXJS-NQERCMRGSA-N
XLogP3.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate?
The IUPAC name of methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate (CID 101487465) is methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate is COC(=O)[C@@]1(C)[C@@H]2C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)O2.
What is the InChIKey of methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate?
The InChIKey is NTMISOBWARSXJS-NQERCMRGSA-N. The full InChI is InChI=1S/C17H28O5Si/c1-15(2,3)23(7,8)22-12-10-9-11-16(4,13(18)20-6)17(12,5)14(19)21-11/h9-12H,1-8H3/t11-,12-,16+,17-/m0/s1.
What are the key properties of methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate?
methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate has a molecular weight of 340.49 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-8-carboxylate is sourced from PubChem (CID 101487465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).