ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate

C20H34O6Si — CID 15934809

IUPACethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-8-23-17(21)11-10-16-19(26-27(6,7)20(3,4)5)15(12-13-25-16)14-18(22)24-9-2/h10-11,14,16,19H,8-9,12-13H2,1-7H3/b11-10+,15-14+/t16-,19+/m1/s1
InChIKeyKMIDZCCXFVBCOX-JRXXWWDQSA-N
MW398.57 g/mol
LogP3.77
Rot. Bonds7

About ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate (PubChem CID 15934809) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
PubChem CID15934809
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Nameethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-8-23-17(21)11-10-16-19(26-27(6,7)20(3,4)5)15(12-13-25-16)14-18(22)24-9-2/h10-11,14,16,19H,8-9,12-13H2,1-7H3/b11-10+,15-14+/t16-,19+/m1/s1
InChIKeyKMIDZCCXFVBCOX-JRXXWWDQSA-N
XLogP3.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate (CID 15934809) is ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate?
The InChIKey is KMIDZCCXFVBCOX-JRXXWWDQSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-8-23-17(21)11-10-16-19(26-27(6,7)20(3,4)5)15(12-13-25-16)14-18(22)24-9-2/h10-11,14,16,19H,8-9,12-13H2,1-7H3/b11-10+,15-14+/t16-,19+/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate has a molecular weight of 398.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 15934809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).