methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

C17H28O5Si — CID 168916446

IUPACmethyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C17H28O5Si/c1-17(2,3)23(5,6)22-15-11-8-7-10-12(14(18)19-4)9-20-16(21-15)13(10)11/h9-11,13,15-16H,7-8H2,1-6H3/t10-,11-,13+,15+,16-/m1/s1
InChIKeyCIYRJXKPIRJEAZ-FGKVKJMOSA-N
MW340.49 g/mol
LogP3.42
Rot. Bonds3

About methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate

methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (PubChem CID 168916446) has the molecular formula C17H28O5Si and a molecular weight of 340.49 g/mol. Its IUPAC name is methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
PubChem CID168916446
Molecular FormulaC17H28O5Si
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Namemethyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=CO[C@@H]2O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C17H28O5Si/c1-17(2,3)23(5,6)22-15-11-8-7-10-12(14(18)19-4)9-20-16(21-15)13(10)11/h9-11,13,15-16H,7-8H2,1-6H3/t10-,11-,13+,15+,16-/m1/s1
InChIKeyCIYRJXKPIRJEAZ-FGKVKJMOSA-N
XLogP3.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate (CID 168916446) is methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is COC(=O)C1=CO[C@@H]2O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@H]1[C@H]23.
What is the InChIKey of methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
The InChIKey is CIYRJXKPIRJEAZ-FGKVKJMOSA-N. The full InChI is InChI=1S/C17H28O5Si/c1-17(2,3)23(5,6)22-15-11-8-7-10-12(14(18)19-4)9-20-16(21-15)13(10)11/h9-11,13,15-16H,7-8H2,1-6H3/t10-,11-,13+,15+,16-/m1/s1.
What are the key properties of methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate?
methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate has a molecular weight of 340.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R,7S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate is sourced from PubChem (CID 168916446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).