methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate

C21H32O5Si — CID 11811274

IUPACmethyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O5Si/c1-21(2,3)27(5,6)26-18-15-24-20(16-11-8-7-9-12-16)25-17(18)13-10-14-19(22)23-4/h7-12,14,17-18,20H,13,15H2,1-6H3/b14-10+/t17-,18+,20+/m0/s1
InChIKeyAECXBMBTFUSAKG-YPMIKLJDSA-N
MW392.57 g/mol
LogP4.61
Rot. Bonds6

About methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate

methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 11811274) has the molecular formula C21H32O5Si and a molecular weight of 392.57 g/mol. Its IUPAC name is methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
PubChem CID11811274
Molecular FormulaC21H32O5Si
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Namemethyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32O5Si/c1-21(2,3)27(5,6)26-18-15-24-20(16-11-8-7-9-12-16)25-17(18)13-10-14-19(22)23-4/h7-12,14,17-18,20H,13,15H2,1-6H3/b14-10+/t17-,18+,20+/m0/s1
InChIKeyAECXBMBTFUSAKG-YPMIKLJDSA-N
XLogP4.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 59558876
methyl (E)-3-[(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-yloxolan-3-yl]prop-2-enoate
CID 86748310
methyl (E)-3-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate;methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 159075951
methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate
CID 158026162
methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
CID 10628442
[(2R,4S,5R)-2-phenyl-5-triethylsilyloxy-1,3-dioxan-4-yl]methanol
CID 102054254
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
methyl 4-[(2S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]but-2-enoate
CID 91549267
[(2R,4aS,6R,7S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 102377692
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534
N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-5-[(4R)-2-phenyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetamide
CID 134971356
N-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 169432577

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate (CID 11811274) is methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate is COC(=O)/C=C/C[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is AECXBMBTFUSAKG-YPMIKLJDSA-N. The full InChI is InChI=1S/C21H32O5Si/c1-21(2,3)27(5,6)26-18-15-24-20(16-11-8-7-9-12-16)25-17(18)13-10-14-19(22)23-4/h7-12,14,17-18,20H,13,15H2,1-6H3/b14-10+/t17-,18+,20+/m0/s1.
What are the key properties of methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate?
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 392.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 11811274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).