methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate

C14H24O5Si — CID 146170276

IUPACmethyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(O)C=C[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O5Si/c1-13(2,3)20(5,6)19-11-10-9(18-10)7-8-14(11,16)12(15)17-4/h7-11,16H,1-6H3/t9-,10-,11+,14-/m0/s1
InChIKeyGWRJDHBYGRBPCT-DYNIEEOBSA-N
MW300.43 g/mol
LogP1.62
Rot. Bonds3

About methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate

methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 146170276) has the molecular formula C14H24O5Si and a molecular weight of 300.43 g/mol. Its IUPAC name is methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID146170276
Molecular FormulaC14H24O5Si
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Namemethyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(O)C=C[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O5Si/c1-13(2,3)20(5,6)19-11-10-9(18-10)7-8-14(11,16)12(15)17-4/h7-11,16H,1-6H3/t9-,10-,11+,14-/m0/s1
InChIKeyGWRJDHBYGRBPCT-DYNIEEOBSA-N
XLogP1.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 146170276) is methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is COC(=O)[C@]1(O)C=C[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is GWRJDHBYGRBPCT-DYNIEEOBSA-N. The full InChI is InChI=1S/C14H24O5Si/c1-13(2,3)20(5,6)19-11-10-9(18-10)7-8-14(11,16)12(15)17-4/h7-11,16H,1-6H3/t9-,10-,11+,14-/m0/s1.
What are the key properties of methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 300.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 146170276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).