methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate

C24H30O4Si — CID 171567875

IUPACmethyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
SMILESC=CC(CC(=O)CC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H30O4Si/c1-6-20(17-19(25)18-23(26)27-5)28-29(24(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,20H,1,17-18H2,2-5H3
InChIKeyUNVMJZIVEYIZBP-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.64
Rot. Bonds9

About methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate

methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate (PubChem CID 171567875) has the molecular formula C24H30O4Si and a molecular weight of 410.59 g/mol. Its IUPAC name is methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
PubChem CID171567875
Molecular FormulaC24H30O4Si
Molecular Weight410.59 g/mol
Exact Mass410.19
IUPAC Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
SMILESC=CC(CC(=O)CC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H30O4Si/c1-6-20(17-19(25)18-23(26)27-5)28-29(24(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,20H,1,17-18H2,2-5H3
InChIKeyUNVMJZIVEYIZBP-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
3-[tert-butyl(diphenyl)silyl]oxypent-4-enal
CID 85402432
methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
propan-2-yl N-[(3R)-5-[tert-butyl(diphenyl)silyl]oxyhept-6-en-3-yl]carbamate
CID 67134844
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate
CID 14750058
prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate
CID 14669635
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
(3R,6R)-6-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-ol
CID 56971432
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate?
The IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate (CID 171567875) is methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate?
The canonical SMILES for methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate is C=CC(CC(=O)CC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate?
The InChIKey is UNVMJZIVEYIZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4Si/c1-6-20(17-19(25)18-23(26)27-5)28-29(24(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h6-16,20H,1,17-18H2,2-5H3.
What are the key properties of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate?
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate has a molecular weight of 410.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate is sourced from PubChem (CID 171567875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).