dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate

C21H34O6Si — CID 135028470

IUPACdimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1CC1C=C(O[Si](C)(C)C(C)(C)C)CCC1C=O
InChIInChI=1S/C21H34O6Si/c1-20(2,3)28(6,7)27-17-9-8-14(13-22)15(11-17)10-16-12-21(16,18(23)25-4)19(24)26-5/h11,13-16H,8-10,12H2,1-7H3
InChIKeyDGZLOMRGHMNTQV-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.86
Rot. Bonds7

About dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate (PubChem CID 135028470) has the molecular formula C21H34O6Si and a molecular weight of 410.58 g/mol. Its IUPAC name is dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate
PubChem CID135028470
Molecular FormulaC21H34O6Si
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Namedimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1CC1C=C(O[Si](C)(C)C(C)(C)C)CCC1C=O
InChIInChI=1S/C21H34O6Si/c1-20(2,3)28(6,7)27-17-9-8-14(13-22)15(11-17)10-16-12-21(16,18(23)25-4)19(24)26-5/h11,13-16H,8-10,12H2,1-7H3
InChIKeyDGZLOMRGHMNTQV-UHFFFAOYSA-N
XLogP3.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
CID 11408066
methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
CID 15535396
dimethyl (3R)-6-trimethylsilyloxyspiro[2.5]oct-6-ene-2,2-dicarboxylate
CID 25208498
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]propanedioate
CID 134901574
methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate
CID 134932250
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
diethyl (3aR,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 176435361
methyl (1S,2E,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-propan-2-ylcyclooct-2-ene-1-carboxylate
CID 15535398
methyl (1S,2E,4S,5R)-4-tert-butyl-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
CID 15535399
methyl 2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
CID 90114822
methyl 2-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S,18S,19S)-18-methoxy-19-methylheptatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]hexacosanoate
CID 90114823
methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadec-10-enyl]-26-(2,2-dimethylpropanoyloxy)hexacosanoate
CID 90115123

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate (CID 135028470) is dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1CC1C=C(O[Si](C)(C)C(C)(C)C)CCC1C=O.
What is the InChIKey of dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is DGZLOMRGHMNTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6Si/c1-20(2,3)28(6,7)27-17-9-8-14(13-22)15(11-17)10-16-12-21(16,18(23)25-4)19(24)26-5/h11,13-16H,8-10,12H2,1-7H3.
What are the key properties of dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 410.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-[tert-butyl(dimethyl)silyl]oxy-6-formylcyclohex-2-en-1-yl]methyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135028470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).