7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate

C21H32O6Si — CID 132838442

IUPAC7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate
SMILESCCOC(=O)C1=C2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@]2(C(=O)OC)C=C[C@H]1O2
InChIInChI=1S/C21H32O6Si/c1-8-25-18(22)17-14-11-12-21(26-14,19(23)24-5)13-9-10-15(16(13)17)27-28(6,7)20(2,3)4/h11-15H,8-10H2,1-7H3/t13-,14+,15+,21-/m0/s1
InChIKeyVFQRXNBTFJGOLC-ZLOLFTAESA-N
MW408.57 g/mol
LogP3.53
Rot. Bonds5

About 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate

7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate (PubChem CID 132838442) has the molecular formula C21H32O6Si and a molecular weight of 408.57 g/mol. Its IUPAC name is 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate
PubChem CID132838442
Molecular FormulaC21H32O6Si
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate
SMILESCCOC(=O)C1=C2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@]2(C(=O)OC)C=C[C@H]1O2
InChIInChI=1S/C21H32O6Si/c1-8-25-18(22)17-14-11-12-21(26-14,19(23)24-5)13-9-10-15(16(13)17)27-28(6,7)20(2,3)4/h11-15H,8-10H2,1-7H3/t13-,14+,15+,21-/m0/s1
InChIKeyVFQRXNBTFJGOLC-ZLOLFTAESA-N
XLogP3.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate?
The IUPAC name of 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate (CID 132838442) is 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate?
The canonical SMILES for 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate is CCOC(=O)C1=C2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@]2(C(=O)OC)C=C[C@H]1O2.
What is the InChIKey of 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate?
The InChIKey is VFQRXNBTFJGOLC-ZLOLFTAESA-N. The full InChI is InChI=1S/C21H32O6Si/c1-8-25-18(22)17-14-11-12-21(26-14,19(23)24-5)13-9-10-15(16(13)17)27-28(6,7)20(2,3)4/h11-15H,8-10H2,1-7H3/t13-,14+,15+,21-/m0/s1.
What are the key properties of 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate?
7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate has a molecular weight of 408.57 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O-methyl (1S,2S,5R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-11-oxatricyclo[6.2.1.02,6]undeca-6,9-diene-1,7-dicarboxylate is sourced from PubChem (CID 132838442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).