ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate

C29H62O5Si3 — CID 87286989

IUPACethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate
SMILESCCOC(=O)C=C[C@@H](C)[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H62O5Si3/c1-18-31-26(30)20-19-23(2)25(34-37(16,17)29(9,10)11)21-24(33-36(14,15)28(6,7)8)22-32-35(12,13)27(3,4)5/h19-20,23-25H,18,21-22H2,1-17H3/t23-,24+,25+/m1/s1
InChIKeyKOCZRMIUNVKWHR-DSITVLBTSA-N
MW575.07 g/mol
LogP8.93
Rot. Bonds13

About ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate

ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate (PubChem CID 87286989) has the molecular formula C29H62O5Si3 and a molecular weight of 575.07 g/mol. Its IUPAC name is ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate
PubChem CID87286989
Molecular FormulaC29H62O5Si3
Molecular Weight575.07 g/mol
Exact Mass574.39
IUPAC Nameethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate
SMILESCCOC(=O)C=C[C@@H](C)[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H62O5Si3/c1-18-31-26(30)20-19-23(2)25(34-37(16,17)29(9,10)11)21-24(33-36(14,15)28(6,7)8)22-32-35(12,13)27(3,4)5/h19-20,23-25H,18,21-22H2,1-17H3/t23-,24+,25+/m1/s1
InChIKeyKOCZRMIUNVKWHR-DSITVLBTSA-N
XLogP8.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.07
LogP ≤ 58.93
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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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate?
The IUPAC name of ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate (CID 87286989) is ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate.
What is the SMILES notation for ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate?
The canonical SMILES for ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate is CCOC(=O)C=C[C@@H](C)[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate?
The InChIKey is KOCZRMIUNVKWHR-DSITVLBTSA-N. The full InChI is InChI=1S/C29H62O5Si3/c1-18-31-26(30)20-19-23(2)25(34-37(16,17)29(9,10)11)21-24(33-36(14,15)28(6,7)8)22-32-35(12,13)27(3,4)5/h19-20,23-25H,18,21-22H2,1-17H3/t23-,24+,25+/m1/s1.
What are the key properties of ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate?
ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate has a molecular weight of 575.07 g/mol, XLogP of 8.93, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,7S)-5,7,8-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyloct-2-enoate is sourced from PubChem (CID 87286989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).