ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate

C22H44O6Si2 — CID 23240876

IUPACethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H44O6Si2/c1-12-24-19(23)13-14-20-27-17(15-25-29(8,9)21(2,3)4)18(28-20)16-26-30(10,11)22(5,6)7/h13-14,17-18,20H,12,15-16H2,1-11H3/b14-13+/t17-,18-/m0/s1
InChIKeyRTLAYXIUAKQKRV-BFRYPLHYSA-N
MW460.76 g/mol
LogP5.26
Rot. Bonds9

About ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate

ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate (PubChem CID 23240876) has the molecular formula C22H44O6Si2 and a molecular weight of 460.76 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate
PubChem CID23240876
Molecular FormulaC22H44O6Si2
Molecular Weight460.76 g/mol
Exact Mass460.27
IUPAC Nameethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H44O6Si2/c1-12-24-19(23)13-14-20-27-17(15-25-29(8,9)21(2,3)4)18(28-20)16-26-30(10,11)22(5,6)7/h13-14,17-18,20H,12,15-16H2,1-11H3/b14-13+/t17-,18-/m0/s1
InChIKeyRTLAYXIUAKQKRV-BFRYPLHYSA-N
XLogP5.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.26
H-Bond Donors ≤ 50
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 (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (E)-3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135014566
ethyl (E)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10783676
4-O-[1-[1-[dimethyl(trimethylsilyloxy)silyl]propoxy]ethyl] 1-O-propan-2-yl (E)-but-2-enedioate
CID 19766573
[2-Hydroxy-1-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl] but-2-enoate
CID 89407026
[2-Hydroxy-1-[1-silyl-1,1-bis(trimethylsilyloxy)butan-2-yl]oxypropyl] but-2-enoate
CID 173501675
2-[3-[4,4-Bis(trimethylsilyloxy)butoxy]propoxy]ethyl but-2-enoate
CID 174230120
[1-(2-Hydroxypropoxy)-3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enoate
CID 176893705
ethyl (Z)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11142483
ethyl (E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11725077
tert-butyl-[[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 23240870
[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
CID 23240874

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate (CID 23240876) is ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate?
The InChIKey is RTLAYXIUAKQKRV-BFRYPLHYSA-N. The full InChI is InChI=1S/C22H44O6Si2/c1-12-24-19(23)13-14-20-27-17(15-25-29(8,9)21(2,3)4)18(28-20)16-26-30(10,11)22(5,6)7/h13-14,17-18,20H,12,15-16H2,1-11H3/b14-13+/t17-,18-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate has a molecular weight of 460.76 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 23240876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).