ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate

C29H62O5Si3 — CID 140658612

IUPACethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](O[Si](C)(C)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/C29H62O5Si3/c1-19-31-26(30)22(2)20-24(33-36(15,16)28(7,8)9)25(34-37(17,18)29(10,11)12)21-23(3)32-35(13,14)27(4,5)6/h20,23-25H,19,21H2,1-18H3/b22-20+/t23-,24+,25+/m1/s1
InChIKeyYJNIOIIGZXFEEU-LYWJTSCNSA-N
MW575.07 g/mol
LogP9.08
Rot. Bonds12

About ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate

ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate (PubChem CID 140658612) has the molecular formula C29H62O5Si3 and a molecular weight of 575.07 g/mol. Its IUPAC name is ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
PubChem CID140658612
Molecular FormulaC29H62O5Si3
Molecular Weight575.07 g/mol
Exact Mass574.39
IUPAC Nameethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](O[Si](C)(C)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/C29H62O5Si3/c1-19-31-26(30)22(2)20-24(33-36(15,16)28(7,8)9)25(34-37(17,18)29(10,11)12)21-23(3)32-35(13,14)27(4,5)6/h20,23-25H,19,21H2,1-18H3/b22-20+/t23-,24+,25+/m1/s1
InChIKeyYJNIOIIGZXFEEU-LYWJTSCNSA-N
XLogP9.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 59.08
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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Related Compounds

ethyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]acetate
CID 9823928
(2S)-3-methyl-2-[(1R,2R)-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-1,2-bis(trimethylsilyloxy)ethyl]-2H-furan-5-one
CID 10862237
[(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 (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
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
methyl (E)-3-[(2R,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxiran-2-yl]prop-2-enoate
CID 11108924
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,3-diene-1-carboxylate
CID 11269542
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
The IUPAC name of ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate (CID 140658612) is ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
The canonical SMILES for ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate is CCOC(=O)/C(C)=C/[C@H](O[Si](C)(C)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,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
The InChIKey is YJNIOIIGZXFEEU-LYWJTSCNSA-N. The full InChI is InChI=1S/C29H62O5Si3/c1-19-31-26(30)22(2)20-24(33-36(15,16)28(7,8)9)25(34-37(17,18)29(10,11)12)21-23(3)32-35(13,14)27(4,5)6/h20,23-25H,19,21H2,1-18H3/b22-20+/t23-,24+,25+/m1/s1.
What are the key properties of ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate?
ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate has a molecular weight of 575.07 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S,7R)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enoate is sourced from PubChem (CID 140658612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).