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

C16H26O6Si — CID 146170197

IUPACmethyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)[C@@H]2O[C@@H]2C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O6Si/c1-10(17)21-16(14(18)19-5)12(9-8-11-13(16)20-11)22-23(6,7)15(2,3)4/h8-9,11-13H,1-7H3/t11-,12-,13-,16-/m1/s1
InChIKeyCDKCAYCMRSHWOX-BRXULGCHSA-N
MW342.46 g/mol
LogP2.19
Rot. Bonds4

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

methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate (PubChem CID 146170197) has the molecular formula C16H26O6Si and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate
PubChem CID146170197
Molecular FormulaC16H26O6Si
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Namemethyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)[C@@H]2O[C@@H]2C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O6Si/c1-10(17)21-16(14(18)19-5)12(9-8-11-13(16)20-11)22-23(6,7)15(2,3)4/h8-9,11-13H,1-7H3/t11-,12-,13-,16-/m1/s1
InChIKeyCDKCAYCMRSHWOX-BRXULGCHSA-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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Related Compounds

ethyl (1R,4R)-1-acetyloxy-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-ene-1-carboxylate
CID 135017524
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 (1S,2R,3R,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 11304561
methyl (1S,2R,3S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 59512789
methyl (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 89892673
methyl (1S,6S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 173742231
Dibutyl 7-oxabicyclo[4.1.0]hept-2-ene-1,6-dicarboxylate
CID 174739177
(1R,4S,5S)-4-methyl-1-[(E)-2-methyl-1-trimethylsilyloxypent-2-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10968055
methyl (1R,2R,3S,6R)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 11151673
methyl (2R,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-[(E)-hept-1-enyl]oxirane-2-carboxylate
CID 11256754
methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
CID 11324989
methyl (1R,5R)-1-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclohex-3-ene-1-carboxylate
CID 11759665

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate (CID 146170197) is methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate is COC(=O)[C@]1(OC(C)=O)[C@@H]2O[C@@H]2C=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate?
The InChIKey is CDKCAYCMRSHWOX-BRXULGCHSA-N. The full InChI is InChI=1S/C16H26O6Si/c1-10(17)21-16(14(18)19-5)12(9-8-11-13(16)20-11)22-23(6,7)15(2,3)4/h8-9,11-13H,1-7H3/t11-,12-,13-,16-/m1/s1.
What are the key properties of methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate?
methyl (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-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 (1R,2S,3R,6R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-4-ene-2-carboxylate is sourced from PubChem (CID 146170197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).