ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate

C23H48O4Si2 — CID 11224583

IUPACethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-14-25-21(24)18(2)15-16-20(27-29(12,13)23(7,8)9)17-19(3)26-28(10,11)22(4,5)6/h15,19-20H,14,16-17H2,1-13H3/b18-15+/t19-,20+/m0/s1
InChIKeyYZTXFMOKJXBTQC-MSLZVHJSSA-N
MW444.81 g/mol
LogP7.08
Rot. Bonds10

About ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate

ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate (PubChem CID 11224583) has the molecular formula C23H48O4Si2 and a molecular weight of 444.81 g/mol. Its IUPAC name is ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
PubChem CID11224583
Molecular FormulaC23H48O4Si2
Molecular Weight444.81 g/mol
Exact Mass444.31
IUPAC Nameethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-14-25-21(24)18(2)15-16-20(27-29(12,13)23(7,8)9)17-19(3)26-28(10,11)22(4,5)6/h15,19-20H,14,16-17H2,1-13H3/b18-15+/t19-,20+/m0/s1
InChIKeyYZTXFMOKJXBTQC-MSLZVHJSSA-N
XLogP7.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 57.08
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

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 23729629
[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
ethyl (2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]acetate
CID 10983057
Ethyl (E)-2-((3S,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-2-methylenecyclohexylidene)acetate
CID 11080703
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-8-[tert-butyl(dimethyl)silyl]oxy-24-methyl-14,16-bis(triethylsilyloxy)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 10974685
ethyl (E,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-2-enoate
CID 11080521
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
methyl (E)-3-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]prop-2-enoate
CID 11108924
[(2R,6E,8E,10R,12S,14Z)-10,12-bis(triethylsilyloxy)-15-trimethylstannylpentadeca-6,8,14-trien-2-yl] (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-iodonona-2,4,8-trienoate
CID 11147490

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
The IUPAC name of ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate (CID 11224583) is ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate.
What is the SMILES notation for ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
The canonical SMILES for ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate is CCOC(=O)/C(C)=C/C[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
The InChIKey is YZTXFMOKJXBTQC-MSLZVHJSSA-N. The full InChI is InChI=1S/C23H48O4Si2/c1-14-25-21(24)18(2)15-16-20(27-29(12,13)23(7,8)9)17-19(3)26-28(10,11)22(4,5)6/h15,19-20H,14,16-17H2,1-13H3/b18-15+/t19-,20+/m0/s1.
What are the key properties of ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate has a molecular weight of 444.81 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate is sourced from PubChem (CID 11224583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).