methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

C20H30O5Si — CID 162415231

IUPACmethyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)[C@@H]1[C@@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]12
InChIInChI=1S/C20H30O5Si/c1-12-10-13(25-26(6,7)19(2,3)4)11-14-16(12)15-8-9-20(14,17(21)23-5)18(22)24-15/h8-9,11-12,14-16H,10H2,1-7H3/t12-,14-,15?,16+,20?/m0/s1
InChIKeyMMSKBYGRFNSSKQ-ADJTVNIQSA-N
MW378.54 g/mol
LogP3.82
Rot. Bonds3

About methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (PubChem CID 162415231) has the molecular formula C20H30O5Si and a molecular weight of 378.54 g/mol. Its IUPAC name is methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
PubChem CID162415231
Molecular FormulaC20H30O5Si
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Namemethyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)[C@@H]1[C@@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]12
InChIInChI=1S/C20H30O5Si/c1-12-10-13(25-26(6,7)19(2,3)4)11-14-16(12)15-8-9-20(14,17(21)23-5)18(22)24-15/h8-9,11-12,14-16H,10H2,1-7H3/t12-,14-,15?,16+,20?/m0/s1
InChIKeyMMSKBYGRFNSSKQ-ADJTVNIQSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The IUPAC name of methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (CID 162415231) is methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.
What is the SMILES notation for methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The canonical SMILES for methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is COC(=O)C12C=CC(OC1=O)[C@@H]1[C@@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]12.
What is the InChIKey of methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The InChIKey is MMSKBYGRFNSSKQ-ADJTVNIQSA-N. The full InChI is InChI=1S/C20H30O5Si/c1-12-10-13(25-26(6,7)19(2,3)4)11-14-16(12)15-8-9-20(14,17(21)23-5)18(22)24-15/h8-9,11-12,14-16H,10H2,1-7H3/t12-,14-,15?,16+,20?/m0/s1.
What are the key properties of methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate has a molecular weight of 378.54 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is sourced from PubChem (CID 162415231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).