methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate

C21H32O7Si — CID 11015416

IUPACmethyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1C(=O)CC[C@]2(COC(C)=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C21H32O7Si/c1-13(22)27-12-21-10-8-14(23)16(19(25)26-5)17(21)18(24)15(9-11-21)28-29(6,7)20(2,3)4/h9,11,15-17H,8,10,12H2,1-7H3/t15-,16?,17-,21-/m1/s1
InChIKeyBKAIZRFTYKYRCR-AJHYPVTESA-N
MW424.57 g/mol
LogP2.83
Rot. Bonds5

About methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate

methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate (PubChem CID 11015416) has the molecular formula C21H32O7Si and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
PubChem CID11015416
Molecular FormulaC21H32O7Si
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Namemethyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1C(=O)CC[C@]2(COC(C)=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]12
InChIInChI=1S/C21H32O7Si/c1-13(22)27-12-21-10-8-14(23)16(19(25)26-5)17(21)18(24)15(9-11-21)28-29(6,7)20(2,3)4/h9,11,15-17H,8,10,12H2,1-7H3/t15-,16?,17-,21-/m1/s1
InChIKeyBKAIZRFTYKYRCR-AJHYPVTESA-N
XLogP2.83
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

[(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
methyl (1R,4R,4aR,8aR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-4-methyl-8-oxo-1,4,5,6,7,8a-hexahydronaphthalene-4a-carboxylate
CID 132819222
[(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 2-[5,5,8a-trimethyl-2-oxo-3,4-bis(trimethylsilyloxy)-3,4,4a,6-tetrahydro-1H-naphthalen-1-yl]acetate
CID 172184760
methyl 2-[5,5,8a-trimethyl-2-oxo-3,4-bis(trimethylsilyloxy)-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl]acetate
CID 172184770
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-6-en-9-yl]acetate
CID 174021828
methyl 2-[(1R,4R,8S,9R,12R)-4,8-dimethyl-3,10-dioxo-11-triethylsilyloxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-9-yl]acetate
CID 174021829
[(2R,3R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 11191137
ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 11234367
[(2R,3R,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2,2-dimethylpropanoyloxy)-1,4-dioxo-2,3,4a,5,8,8a-hexahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 11488796
ethyl (1R,4S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxo-7a-prop-2-enyl-1,2,6,7-tetrahydroindene-4-carboxylate
CID 53343871
methyl 2-methyl-2-[(1S,2S)-3-oxo-2-[(E,1R)-1-trimethylsilyloxybut-2-enyl]cyclohexyl]propanoate
CID 101131253

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate (CID 11015416) is methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate is COC(=O)C1C(=O)CC[C@]2(COC(C)=O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]12.
What is the InChIKey of methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
The InChIKey is BKAIZRFTYKYRCR-AJHYPVTESA-N. The full InChI is InChI=1S/C21H32O7Si/c1-13(22)27-12-21-10-8-14(23)16(19(25)26-5)17(21)18(24)15(9-11-21)28-29(6,7)20(2,3)4/h9,11,15-17H,8,10,12H2,1-7H3/t15-,16?,17-,21-/m1/s1.
What are the key properties of methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7R,8aS)-4a-(acetyloxymethyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,8-dioxo-3,4,7,8a-tetrahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 11015416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).