methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate

C14H26O5Si2 — CID 11324989

IUPACmethyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
SMILESCOC(=O)[C@]12O[C@H]1C=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C
InChIInChI=1S/C14H26O5Si2/c1-16-13(15)14-11(17-14)9-8-10(18-20(2,3)4)12(14)19-21(5,6)7/h8-12H,1-7H3/t10-,11+,12-,14+/m1/s1
InChIKeyITKUPTYMFAJPNX-CZXHOFHRSA-N
MW330.53 g/mol
LogP2.31
Rot. Bonds5

About methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate

methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate (PubChem CID 11324989) has the molecular formula C14H26O5Si2 and a molecular weight of 330.53 g/mol. Its IUPAC name is methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
PubChem CID11324989
Molecular FormulaC14H26O5Si2
Molecular Weight330.53 g/mol
Exact Mass330.13
IUPAC Namemethyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate
SMILESCOC(=O)[C@]12O[C@H]1C=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C
InChIInChI=1S/C14H26O5Si2/c1-16-13(15)14-11(17-14)9-8-10(18-20(2,3)4)12(14)19-21(5,6)7/h8-12H,1-7H3/t10-,11+,12-,14+/m1/s1
InChIKeyITKUPTYMFAJPNX-CZXHOFHRSA-N
XLogP2.31
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
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,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate (CID 11324989) is methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate is COC(=O)[C@]12O[C@H]1C=C[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C.
What is the InChIKey of methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
The InChIKey is ITKUPTYMFAJPNX-CZXHOFHRSA-N. The full InChI is InChI=1S/C14H26O5Si2/c1-16-13(15)14-11(17-14)9-8-10(18-20(2,3)4)12(14)19-21(5,6)7/h8-12H,1-7H3/t10-,11+,12-,14+/m1/s1.
What are the key properties of methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate?
methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate has a molecular weight of 330.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,6S)-2,3-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]hept-4-ene-1-carboxylate is sourced from PubChem (CID 11324989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).