ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate

C25H34O3Si — CID 57338303

IUPACethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O3Si/c1-6-27-24(26)20-14-13-15-21(2)28-29(25(3,4)5,22-16-9-7-10-17-22)23-18-11-8-12-19-23/h7-12,14,16-21H,6,13,15H2,1-5H3/b20-14+/t21-/m0/s1
InChIKeyVPWIHKADCXDYFC-UKQGIEBLSA-N
MW410.63 g/mol
LogP4.85
Rot. Bonds9

About ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate

ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate (PubChem CID 57338303) has the molecular formula C25H34O3Si and a molecular weight of 410.63 g/mol. Its IUPAC name is ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate
PubChem CID57338303
Molecular FormulaC25H34O3Si
Molecular Weight410.63 g/mol
Exact Mass410.23
IUPAC Nameethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O3Si/c1-6-27-24(26)20-14-13-15-21(2)28-29(25(3,4)5,22-16-9-7-10-17-22)23-18-11-8-12-19-23/h7-12,14,16-21H,6,13,15H2,1-5H3/b20-14+/t21-/m0/s1
InChIKeyVPWIHKADCXDYFC-UKQGIEBLSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate?
The IUPAC name of ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate (CID 57338303) is ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate is CCOC(=O)/C=C/CC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate?
The InChIKey is VPWIHKADCXDYFC-UKQGIEBLSA-N. The full InChI is InChI=1S/C25H34O3Si/c1-6-27-24(26)20-14-13-15-21(2)28-29(25(3,4)5,22-16-9-7-10-17-22)23-18-11-8-12-19-23/h7-12,14,16-21H,6,13,15H2,1-5H3/b20-14+/t21-/m0/s1.
What are the key properties of ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate?
ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate has a molecular weight of 410.63 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-2-enoate is sourced from PubChem (CID 57338303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).