diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate

C26H42O6Si — CID 50941238

IUPACdiethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C2CCC(C(C)=O)CC(CO[Si](C)(C)C(C)(C)C)=C2C1
InChIInChI=1S/C26H42O6Si/c1-9-30-23(28)26(24(29)31-10-2)14-13-19-11-12-20(18(3)27)15-21(22(19)16-26)17-32-33(7,8)25(4,5)6/h13,20H,9-12,14-17H2,1-8H3
InChIKeyASDCSVNBZYHJCU-UHFFFAOYSA-N
MW478.70 g/mol
LogP5.53
Rot. Bonds8

About diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate

diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate (PubChem CID 50941238) has the molecular formula C26H42O6Si and a molecular weight of 478.70 g/mol. Its IUPAC name is diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate
PubChem CID50941238
Molecular FormulaC26H42O6Si
Molecular Weight478.70 g/mol
Exact Mass478.28
IUPAC Namediethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C2CCC(C(C)=O)CC(CO[Si](C)(C)C(C)(C)C)=C2C1
InChIInChI=1S/C26H42O6Si/c1-9-30-23(28)26(24(29)31-10-2)14-13-19-11-12-20(18(3)27)15-21(22(19)16-26)17-32-33(7,8)25(4,5)6/h13,20H,9-12,14-17H2,1-8H3
InChIKeyASDCSVNBZYHJCU-UHFFFAOYSA-N
XLogP5.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
Diethyl 7-methylidene-8-trimethylsilyl-1,3,5,6-tetrahydronaphthalene-2,2-dicarboxylate
CID 134981869
Dimethyl 6-(trimethylsilyloxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 135068431
Sarpong43
CID 139188011
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate
CID 12966870
(2,4-dimethylcyclohexa-2,4-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 57737818
[(1S,3R,7S,8S,8aR)-8-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59768126
(2,4-dimethylcyclohexa-2,4-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 140537687

Frequently Asked Questions

What is the IUPAC name of diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate?
The IUPAC name of diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate (CID 50941238) is diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate?
The canonical SMILES for diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C2CCC(C(C)=O)CC(CO[Si](C)(C)C(C)(C)C)=C2C1.
What is the InChIKey of diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate?
The InChIKey is ASDCSVNBZYHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O6Si/c1-9-30-23(28)26(24(29)31-10-2)14-13-19-11-12-20(18(3)27)15-21(22(19)16-26)17-32-33(7,8)25(4,5)6/h13,20H,9-12,14-17H2,1-8H3.
What are the key properties of diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate?
diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate has a molecular weight of 478.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate is sourced from PubChem (CID 50941238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).