methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

C21H32O5Si — CID 162417843

IUPACmethyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)[C@H]1CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12
InChIInChI=1S/C21H32O5Si/c1-19(2,3)27(7,8)26-16-11-14-13(12-20(16,4)5)15-9-10-21(14,17(22)24-6)18(23)25-15/h9-11,13-15H,12H2,1-8H3/t13-,14+,15?,21?/m0/s1
InChIKeyFLLWIFRHLGHEGQ-BYCAXTHASA-N
MW392.57 g/mol
LogP4.21
Rot. Bonds3

About methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (PubChem CID 162417843) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
PubChem CID162417843
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Namemethyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(OC1=O)[C@H]1CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12
InChIInChI=1S/C21H32O5Si/c1-19(2,3)27(7,8)26-16-11-14-13(12-20(16,4)5)15-9-10-21(14,17(22)24-6)18(23)25-15/h9-11,13-15H,12H2,1-8H3/t13-,14+,15?,21?/m0/s1
InChIKeyFLLWIFRHLGHEGQ-BYCAXTHASA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.21
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 (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate with MolForge

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Related Compounds

Methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85353981
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 9936902
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
[(1S,4R,4aS,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 14759342
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
ethyl (4aR,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-4-oxo-3,5,8,8a-tetrahydrochromene-4a-carboxylate
CID 134889283
(4aS,8aS)-4a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-2,2-dimethyl-3,5,8,8a-tetrahydrochromen-4-one
CID 134889300
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
[(1R,4S,4aR,8aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-oxo-4,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 135010054
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
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
methyl (2S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415232

Frequently Asked Questions

What is the IUPAC name of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The IUPAC name of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (CID 162417843) is methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.
What is the SMILES notation for methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The canonical SMILES for methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is COC(=O)C12C=CC(OC1=O)[C@H]1CC(C)(C)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12.
What is the InChIKey of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The InChIKey is FLLWIFRHLGHEGQ-BYCAXTHASA-N. The full InChI is InChI=1S/C21H32O5Si/c1-19(2,3)27(7,8)26-16-11-14-13(12-20(16,4)5)15-9-10-21(14,17(22)24-6)18(23)25-15/h9-11,13-15H,12H2,1-8H3/t13-,14+,15?,21?/m0/s1.
What are the key properties of methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is sourced from PubChem (CID 162417843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).