4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate

C21H40O6Si — CID 11112508

IUPAC4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CCO)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C21H40O6Si/c1-10-25-19(23)16(6)18(20(24)26-21(7,8)9)17(13-14-22)27-28(11-2,12-3)15(4)5/h15,17,22H,10-14H2,1-9H3/b18-16-/t17-/m1/s1
InChIKeyFXFBGINNYJGHIV-FXBHHXAOSA-N
MW416.63 g/mol
LogP4.37
Rot. Bonds11

About 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate

4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate (PubChem CID 11112508) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate
PubChem CID11112508
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Name4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CCO)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C21H40O6Si/c1-10-25-19(23)16(6)18(20(24)26-21(7,8)9)17(13-14-22)27-28(11-2,12-3)15(4)5/h15,17,22H,10-14H2,1-9H3/b18-16-/t17-/m1/s1
InChIKeyFXFBGINNYJGHIV-FXBHHXAOSA-N
XLogP4.37
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-5-hydroxy-2,2-dimethyl-3-trimethylsilyloxypentanoate
CID 101484310
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
CID 10015373
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl 2,3,6-trimethylhept-2-enoate
CID 104503390
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
CID 175879330
tert-butyl (4R)-4-aminopentanoate
CID 58781983
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate
CID 157409750
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate (CID 11112508) is 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate is CCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CCO)O[Si](CC)(CC)C(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate?
The InChIKey is FXFBGINNYJGHIV-FXBHHXAOSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-10-25-19(23)16(6)18(20(24)26-21(7,8)9)17(13-14-22)27-28(11-2,12-3)15(4)5/h15,17,22H,10-14H2,1-9H3/b18-16-/t17-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate?
4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate has a molecular weight of 416.63 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl (Z)-3-[(1R)-1-[diethyl(propan-2-yl)silyl]oxy-3-hydroxypropyl]-2-methylbut-2-enedioate is sourced from PubChem (CID 11112508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).