methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate

C15H26O4Si — CID 101334342

IUPACmethyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H]2O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O4Si/c1-15(2,3)20(5,6)19-13-10(9-12(16)17-4)7-8-11-14(13)18-11/h7-8,10-11,13-14H,9H2,1-6H3/t10-,11+,13-,14+/m0/s1
InChIKeyXYVQKXQYNHAHFX-UZGDPCLZSA-N
MW298.46 g/mol
LogP2.89
Rot. Bonds4

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

methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate (PubChem CID 101334342) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate
PubChem CID101334342
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Namemethyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@H]2O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H26O4Si/c1-15(2,3)20(5,6)19-13-10(9-12(16)17-4)7-8-11-14(13)18-11/h7-8,10-11,13-14H,9H2,1-6H3/t10-,11+,13-,14+/m0/s1
InChIKeyXYVQKXQYNHAHFX-UZGDPCLZSA-N
XLogP2.89
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate (CID 101334342) is methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate is COC(=O)C[C@@H]1C=C[C@H]2O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate?
The InChIKey is XYVQKXQYNHAHFX-UZGDPCLZSA-N. The full InChI is InChI=1S/C15H26O4Si/c1-15(2,3)20(5,6)19-13-10(9-12(16)17-4)7-8-11-14(13)18-11/h7-8,10-11,13-14H,9H2,1-6H3/t10-,11+,13-,14+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate?
methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate has a molecular weight of 298.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl]acetate is sourced from PubChem (CID 101334342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).