ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate

C15H30O5Si — CID 10781845

IUPACethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate
SMILESCCOC(=O)[C@@H](O)C/C=C\[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-7-19-14(18)13(17)10-8-9-12(16)11-20-21(5,6)15(2,3)4/h8-9,12-13,16-17H,7,10-11H2,1-6H3/b9-8-/t12-,13-/m0/s1
InChIKeyTWUOOYXFCSWYRJ-MYSQMOAQSA-N
MW318.49 g/mol
LogP2.24
Rot. Bonds8

About ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate

ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate (PubChem CID 10781845) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate.

Molecular Properties

Compound Nameethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate
PubChem CID10781845
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Nameethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate
SMILESCCOC(=O)[C@@H](O)C/C=C\[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-7-19-14(18)13(17)10-8-9-12(16)11-20-21(5,6)15(2,3)4/h8-9,12-13,16-17H,7,10-11H2,1-6H3/b9-8-/t12-,13-/m0/s1
InChIKeyTWUOOYXFCSWYRJ-MYSQMOAQSA-N
XLogP2.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate?
The IUPAC name of ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate (CID 10781845) is ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate.
What is the SMILES notation for ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate?
The canonical SMILES for ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate is CCOC(=O)[C@@H](O)C/C=C\[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate?
The InChIKey is TWUOOYXFCSWYRJ-MYSQMOAQSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-7-19-14(18)13(17)10-8-9-12(16)11-20-21(5,6)15(2,3)4/h8-9,12-13,16-17H,7,10-11H2,1-6H3/b9-8-/t12-,13-/m0/s1.
What are the key properties of ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate?
ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate has a molecular weight of 318.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-4-enoate is sourced from PubChem (CID 10781845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).