methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

C21H32O5Si — CID 162415426

IUPACmethyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)[C@]12C(=O)O[C@@H](C=C1C)[C@@H]1[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]12
InChIInChI=1S/C21H32O5Si/c1-12-9-14(26-27(7,8)20(3,4)5)11-15-17(12)16-10-13(2)21(15,18(22)24-6)19(23)25-16/h10-12,15-17H,9H2,1-8H3/t12-,15+,16+,17-,21+/m1/s1
InChIKeyIZANJIQDLORFBC-PMPMRQNWSA-N
MW392.57 g/mol
LogP4.21
Rot. Bonds3

About methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate

methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (PubChem CID 162415426) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
PubChem CID162415426
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Namemethyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
SMILESCOC(=O)[C@]12C(=O)O[C@@H](C=C1C)[C@@H]1[C@H](C)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]12
InChIInChI=1S/C21H32O5Si/c1-12-9-14(26-27(7,8)20(3,4)5)11-15-17(12)16-10-13(2)21(15,18(22)24-6)19(23)25-16/h10-12,15-17H,9H2,1-8H3/t12-,15+,16+,17-,21+/m1/s1
InChIKeyIZANJIQDLORFBC-PMPMRQNWSA-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 (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate with MolForge

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Related Compounds

[(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
Simvastatin, TMS derivative
CID 91723326
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
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(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
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
methyl (2S,6R,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 162415424

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate (CID 162415426) is methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is COC(=O)[C@]12C(=O)O[C@@H](C=C1C)[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 (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
The InChIKey is IZANJIQDLORFBC-PMPMRQNWSA-N. The full InChI is InChI=1S/C21H32O5Si/c1-12-9-14(26-27(7,8)20(3,4)5)11-15-17(12)16-10-13(2)21(15,18(22)24-6)19(23)25-16/h10-12,15-17H,9H2,1-8H3/t12-,15+,16+,17-,21+/m1/s1.
What are the key properties of methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate?
methyl (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-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 (1R,2R,6R,7R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-6,11-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate is sourced from PubChem (CID 162415426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).