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

C16H26O6Si — CID 146170196

IUPACmethyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C=C[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O6Si/c1-10(17)21-16(14(18)19-5)9-8-11-12(20-11)13(16)22-23(6,7)15(2,3)4/h8-9,11-13H,1-7H3/t11-,12-,13+,16-/m0/s1
InChIKeyPXKUITXOGNFNSI-JFILPPLUSA-N
MW342.46 g/mol
LogP2.19
Rot. Bonds4

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

methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 146170196) has the molecular formula C16H26O6Si and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID146170196
Molecular FormulaC16H26O6Si
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Namemethyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C=C[C@@H]2O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O6Si/c1-10(17)21-16(14(18)19-5)9-8-11-12(20-11)13(16)22-23(6,7)15(2,3)4/h8-9,11-13H,1-7H3/t11-,12-,13+,16-/m0/s1
InChIKeyPXKUITXOGNFNSI-JFILPPLUSA-N
XLogP2.19
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of 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) is methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is COC(=O)[C@]1(OC(C)=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)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is PXKUITXOGNFNSI-JFILPPLUSA-N. The full InChI is InChI=1S/C16H26O6Si/c1-10(17)21-16(14(18)19-5)9-8-11-12(20-11)13(16)22-23(6,7)15(2,3)4/h8-9,11-13H,1-7H3/t11-,12-,13+,16-/m0/s1.
What are the key properties of methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate?
methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,6S)-3-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 146170196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).