4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate

C27H42O20Si3 — CID 159817323

IUPAC4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[Si](C)(C)OC.COC(=O)/C=C/C(=O)OC[Si](O)(O)O.COC(=O)/C=C/C(=O)O[Si](C)(C)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H16O8Si.C9H16O5Si.C6H10O7Si/c1-17-9(13)5-7-11(15)19-21(3,4)20-12(16)8-6-10(14)18-2;1-12-8(10)5-6-9(11)14-7-15(3,4)13-2;1-12-5(7)2-3-6(8)13-4-14(9,10)11/h5-8H,1-4H3;5-6H,7H2,1-4H3;2-3,9-11H,4H2,1H3/b7-5+,8-6+;6-5+;3-2+
InChIKeyNLTWFCDVPDWWGC-FXFCRSIXSA-N
MW770.87 g/mol
LogP-1.40
Rot. Bonds15

About 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate

4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate (PubChem CID 159817323) has the molecular formula C27H42O20Si3 and a molecular weight of 770.87 g/mol. Its IUPAC name is 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate
PubChem CID159817323
Molecular FormulaC27H42O20Si3
Molecular Weight770.87 g/mol
Exact Mass770.16
IUPAC Name4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[Si](C)(C)OC.COC(=O)/C=C/C(=O)OC[Si](O)(O)O.COC(=O)/C=C/C(=O)O[Si](C)(C)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H16O8Si.C9H16O5Si.C6H10O7Si/c1-17-9(13)5-7-11(15)19-21(3,4)20-12(16)8-6-10(14)18-2;1-12-8(10)5-6-9(11)14-7-15(3,4)13-2;1-12-5(7)2-3-6(8)13-4-14(9,10)11/h5-8H,1-4H3;5-6H,7H2,1-4H3;2-3,9-11H,4H2,1H3/b7-5+,8-6+;6-5+;3-2+
InChIKeyNLTWFCDVPDWWGC-FXFCRSIXSA-N
XLogP-1.40
TPSA280.32 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.87
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
1-O-methyl 4-O-[3-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
CID 54485160
[methoxy(dimethyl)silyl]methyl (E)-3-[4-(4-phenylphenyl)phenyl]prop-2-enoate
CID 21307548
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate
CID 175119003

Frequently Asked Questions

What is the IUPAC name of 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate (CID 159817323) is 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[Si](C)(C)OC.COC(=O)/C=C/C(=O)OC[Si](O)(O)O.COC(=O)/C=C/C(=O)O[Si](C)(C)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate?
The InChIKey is NLTWFCDVPDWWGC-FXFCRSIXSA-N. The full InChI is InChI=1S/C12H16O8Si.C9H16O5Si.C6H10O7Si/c1-17-9(13)5-7-11(15)19-21(3,4)20-12(16)8-6-10(14)18-2;1-12-8(10)5-6-9(11)14-7-15(3,4)13-2;1-12-5(7)2-3-6(8)13-4-14(9,10)11/h5-8H,1-4H3;5-6H,7H2,1-4H3;2-3,9-11H,4H2,1H3/b7-5+,8-6+;6-5+;3-2+.
What are the key properties of 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate?
4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate has a molecular weight of 770.87 g/mol, XLogP of -1.40, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate is sourced from PubChem (CID 159817323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).