1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate

C21H26O6SSi — CID 101435767

IUPAC1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILESC=CCOC(=O)C(C(=O)OC/C=C/C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O6SSi/c1-6-14-26-20(22)19(28(24,25)18-12-10-17(2)11-13-18)21(23)27-15-8-7-9-16-29(3,4)5/h6-8,10-13,19H,1,14-15H2,2-5H3/b8-7+
InChIKeyLIFLTTYVUAMNRC-BQYQJAHWSA-N
MW434.59 g/mol
LogP2.85
Rot. Bonds8

About 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate

1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate (PubChem CID 101435767) has the molecular formula C21H26O6SSi and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate.

Molecular Properties

Compound Name1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate
PubChem CID101435767
Molecular FormulaC21H26O6SSi
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate
SMILESC=CCOC(=O)C(C(=O)OC/C=C/C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O6SSi/c1-6-14-26-20(22)19(28(24,25)18-12-10-17(2)11-13-18)21(23)27-15-8-7-9-16-29(3,4)5/h6-8,10-13,19H,1,14-15H2,2-5H3/b8-7+
InChIKeyLIFLTTYVUAMNRC-BQYQJAHWSA-N
XLogP2.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.85
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-[(Z)-pent-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216505
[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
CID 71308491
1-O-(cyclohexen-1-yl) 3-O-[(E)-3-phenylprop-2-enyl] 2-(4-methylphenyl)sulfonylpropanedioate
CID 102473262
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567
prop-2-enyl (2S)-3-[(4-methylphenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)propanoate
CID 102087105
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
CID 101435769
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
thiophen-2-ylmethyl 2-(4-methylphenyl)sulfonylpent-4-enoate
CID 86092895
4-methylbenzenesulfonate;3-prop-2-enoyloxypropylazanium
CID 89405907

Frequently Asked Questions

What is the IUPAC name of 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The IUPAC name of 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate (CID 101435767) is 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate.
What is the SMILES notation for 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The canonical SMILES for 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate is C=CCOC(=O)C(C(=O)OC/C=C/C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate?
The InChIKey is LIFLTTYVUAMNRC-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H26O6SSi/c1-6-14-26-20(22)19(28(24,25)18-12-10-17(2)11-13-18)21(23)27-15-8-7-9-16-29(3,4)5/h6-8,10-13,19H,1,14-15H2,2-5H3/b8-7+.
What are the key properties of 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate?
1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate has a molecular weight of 434.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-prop-2-enyl 3-O-[(E)-5-trimethylsilylpent-2-en-4-ynyl] 2-(4-methylphenyl)sulfonylpropanedioate is sourced from PubChem (CID 101435767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).