ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate

C16H30O5Si — CID 10758839

IUPACethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate
SMILESCCOC(=O)/C=C(\C[Si](C)(C)C)[C@@H]1C[C@@](O)(CO)C(C)(C)O1
InChIInChI=1S/C16H30O5Si/c1-7-20-14(18)8-12(10-22(4,5)6)13-9-16(19,11-17)15(2,3)21-13/h8,13,17,19H,7,9-11H2,1-6H3/b12-8+/t13-,16+/m0/s1
InChIKeyLULCAOWSQAPEBZ-RRDVCTQDSA-N
MW330.50 g/mol
LogP2.11
Rot. Bonds6

About ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate

ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate (PubChem CID 10758839) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate
PubChem CID10758839
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Nameethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate
SMILESCCOC(=O)/C=C(\C[Si](C)(C)C)[C@@H]1C[C@@](O)(CO)C(C)(C)O1
InChIInChI=1S/C16H30O5Si/c1-7-20-14(18)8-12(10-22(4,5)6)13-9-16(19,11-17)15(2,3)21-13/h8,13,17,19H,7,9-11H2,1-6H3/b12-8+/t13-,16+/m0/s1
InChIKeyLULCAOWSQAPEBZ-RRDVCTQDSA-N
XLogP2.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate (CID 10758839) is ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate is CCOC(=O)/C=C(\C[Si](C)(C)C)[C@@H]1C[C@@](O)(CO)C(C)(C)O1.
What is the InChIKey of ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate?
The InChIKey is LULCAOWSQAPEBZ-RRDVCTQDSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-7-20-14(18)8-12(10-22(4,5)6)13-9-16(19,11-17)15(2,3)21-13/h8,13,17,19H,7,9-11H2,1-6H3/b12-8+/t13-,16+/m0/s1.
What are the key properties of ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate?
ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate has a molecular weight of 330.50 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2S,4R)-4-hydroxy-4-(hydroxymethyl)-5,5-dimethyloxolan-2-yl]-4-trimethylsilylbut-2-enoate is sourced from PubChem (CID 10758839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).