methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C14H22O5Si — CID 146169282

IUPACmethyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H22O5Si/c1-14(2,3)20(5,6)19-10-8(13(16)17-4)7-9(15)11-12(10)18-11/h7,10-12H,1-6H3/t10-,11-,12+/m0/s1
InChIKeyYOQJNLOAOYMSMT-SDDRHHMPSA-N
MW298.41 g/mol
LogP1.83
Rot. Bonds3

About methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 146169282) has the molecular formula C14H22O5Si and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID146169282
Molecular FormulaC14H22O5Si
Molecular Weight298.41 g/mol
Exact Mass298.12
IUPAC Namemethyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H22O5Si/c1-14(2,3)20(5,6)19-10-8(13(16)17-4)7-9(15)11-12(10)18-11/h7,10-12H,1-6H3/t10-,11-,12+/m0/s1
InChIKeyYOQJNLOAOYMSMT-SDDRHHMPSA-N
XLogP1.83
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11383551
methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 146170196
methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
CID 10359882
[(1S,2S,6S)-2-acetyloxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 11128398
(1R,5R,6R)-rel-5-(1-Ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic Acid Ethyl Ester
CID 12016167
Ethyl (3R,4S,5S)-4,5-Epoxy-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate
CID 23565522
(1S,5R,6R)-Ethyl 5-(pentan-3-yloxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 53249411
ethyl (5R,6S)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 59869339
ethyl (1S,6R)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 87792823
ethyl (5R,6R)-5-pentan-3-yloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 87950696

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 146169282) is methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is COC(=O)C1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is YOQJNLOAOYMSMT-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H22O5Si/c1-14(2,3)20(5,6)19-10-8(13(16)17-4)7-9(15)11-12(10)18-11/h7,10-12H,1-6H3/t10-,11-,12+/m0/s1.
What are the key properties of methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 146169282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).