dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate

C27H40O7Si — CID 46872535

IUPACdimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate
SMILESC=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)C1=C/C(=C\COC(C)=O)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C27H40O7Si/c1-19(12-14-26(6,7)34-35(10,11)25(3,4)5)22-16-21(13-15-33-20(2)28)17-27(18-22,23(29)31-8)24(30)32-9/h13,16H,1,15,17-18H2,2-11H3/b21-13+
InChIKeySLSRJWJGTLHJAO-FYJGNVAPSA-N
MW504.70 g/mol
LogP4.89
Rot. Bonds7

About dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate

dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 46872535) has the molecular formula C27H40O7Si and a molecular weight of 504.70 g/mol. Its IUPAC name is dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate
PubChem CID46872535
Molecular FormulaC27H40O7Si
Molecular Weight504.70 g/mol
Exact Mass504.25
IUPAC Namedimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate
SMILESC=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)C1=C/C(=C\COC(C)=O)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C27H40O7Si/c1-19(12-14-26(6,7)34-35(10,11)25(3,4)5)22-16-21(13-15-33-20(2)28)17-27(18-22,23(29)31-8)24(30)32-9/h13,16H,1,15,17-18H2,2-11H3/b21-13+
InChIKeySLSRJWJGTLHJAO-FYJGNVAPSA-N
XLogP4.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102275140
ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980335
(3R,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione
CID 10003723
(3S,6S)-3-[(2E,4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3,9-dimethyldeca-2,4,8-trienyl]-6-ethenyl-3-methyloxane-2,4-dione
CID 10343553
ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate
CID 10812480
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
CID 57326932
Diethyl 3-methyl-3-propyl-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101364490
dimethyl (5Z)-5-heptylidene-3-(4-triethylsilylbut-1-en-3-yn-2-yl)cyclohex-3-ene-1,1-dicarboxylate
CID 101521909
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-ynoxycyclohex-3-ene-1-carboxylate
CID 101790116
ethyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carboxylate
CID 101790121
methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102515897

Frequently Asked Questions

What is the IUPAC name of dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate (CID 46872535) is dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate is C=C(C#CC(C)(C)O[Si](C)(C)C(C)(C)C)C1=C/C(=C\COC(C)=O)CC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is SLSRJWJGTLHJAO-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H40O7Si/c1-19(12-14-26(6,7)34-35(10,11)25(3,4)5)22-16-21(13-15-33-20(2)28)17-27(18-22,23(29)31-8)24(30)32-9/h13,16H,1,15,17-18H2,2-11H3/b21-13+.
What are the key properties of dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate?
dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 504.70 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5Z)-5-(2-acetyloxyethylidene)-3-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-1-en-3-yn-2-yl]cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 46872535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).