7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate

C16H30O5Si — CID 46899487

IUPAC7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate
SMILESCCOC(=O)C[C@H](C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O5Si/c1-8-20-15(18)12-13(10-9-11-14(17)19-5)21-22(6,7)16(2,3)4/h9,11,13H,8,10,12H2,1-7H3/b11-9+/t13-/m0/s1
InChIKeyZUXPANIWSAQHFJ-STRFDMGBSA-N
MW330.50 g/mol
LogP3.45
Rot. Bonds8

About 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate

7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate (PubChem CID 46899487) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate.

Molecular Properties

Compound Name7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate
PubChem CID46899487
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate
SMILESCCOC(=O)C[C@H](C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O5Si/c1-8-20-15(18)12-13(10-9-11-14(17)19-5)21-22(6,7)16(2,3)4/h9,11,13H,8,10,12H2,1-7H3/b11-9+/t13-/m0/s1
InChIKeyZUXPANIWSAQHFJ-STRFDMGBSA-N
XLogP3.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate?
The IUPAC name of 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate (CID 46899487) is 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate.
What is the SMILES notation for 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate?
The canonical SMILES for 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate is CCOC(=O)C[C@H](C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate?
The InChIKey is ZUXPANIWSAQHFJ-STRFDMGBSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-8-20-15(18)12-13(10-9-11-14(17)19-5)21-22(6,7)16(2,3)4/h9,11,13H,8,10,12H2,1-7H3/b11-9+/t13-/m0/s1.
What are the key properties of 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate?
7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate has a molecular weight of 330.50 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O-methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhept-2-enedioate is sourced from PubChem (CID 46899487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).