ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate

C26H34O4Si — CID 11080652

IUPACethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O4Si/c1-6-29-25(28)20-19-22(27)18-17-21(2)30-31(26(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19-21H,6,17-18H2,1-5H3/b20-19+/t21-/m1/s1
InChIKeyRYFXQCAWXJNXSR-RABMLOOZSA-N
MW438.64 g/mol
LogP4.42
Rot. Bonds10

About ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate

ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate (PubChem CID 11080652) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate.

Molecular Properties

Compound Nameethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
PubChem CID11080652
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Nameethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
SMILESCCOC(=O)/C=C/C(=O)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O4Si/c1-6-29-25(28)20-19-22(27)18-17-21(2)30-31(26(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19-21H,6,17-18H2,1-5H3/b20-19+/t21-/m1/s1
InChIKeyRYFXQCAWXJNXSR-RABMLOOZSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
(3R,6R)-6-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-ol
CID 56971432
(2R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-phenylhexan-1-one
CID 122207638
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate
CID 166444802
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
ethyl (2E,4E,6E,8E,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-12-methyltrideca-2,4,6,8-tetraenoate
CID 101352563
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
CID 177463160
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913

Frequently Asked Questions

What is the IUPAC name of ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate?
The IUPAC name of ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate (CID 11080652) is ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate.
What is the SMILES notation for ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate?
The canonical SMILES for ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate is CCOC(=O)/C=C/C(=O)CC[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate?
The InChIKey is RYFXQCAWXJNXSR-RABMLOOZSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-6-29-25(28)20-19-22(27)18-17-21(2)30-31(26(3,4)5,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19-21H,6,17-18H2,1-5H3/b20-19+/t21-/m1/s1.
What are the key properties of ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate?
ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate has a molecular weight of 438.64 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate is sourced from PubChem (CID 11080652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).