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

C23H48O5Si2 — CID 86594392

IUPACethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate
SMILESCCOC(=O)C=C[C@@H](C)[C@H](C[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O5Si2/c1-13-26-21(25)15-14-18(2)20(28-30(11,12)23(6,7)8)16-19(17-24)27-29(9,10)22(3,4)5/h14-15,18-20,24H,13,16-17H2,1-12H3/t18-,19+,20+/m1/s1
InChIKeyXIQIOGMEWJSUQC-AABGKKOBSA-N
MW460.80 g/mol
LogP5.91
Rot. Bonds11

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

ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate (PubChem CID 86594392) has the molecular formula C23H48O5Si2 and a molecular weight of 460.80 g/mol. Its IUPAC name is ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate.

Molecular Properties

Compound Nameethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate
PubChem CID86594392
Molecular FormulaC23H48O5Si2
Molecular Weight460.80 g/mol
Exact Mass460.30
IUPAC Nameethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate
SMILESCCOC(=O)C=C[C@@H](C)[C@H](C[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O5Si2/c1-13-26-21(25)15-14-18(2)20(28-30(11,12)23(6,7)8)16-19(17-24)27-29(9,10)22(3,4)5/h14-15,18-20,24H,13,16-17H2,1-12H3/t18-,19+,20+/m1/s1
InChIKeyXIQIOGMEWJSUQC-AABGKKOBSA-N
XLogP5.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.91
H-Bond Donors ≤ 51
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-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate?
The IUPAC name of ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate (CID 86594392) is ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate.
What is the SMILES notation for ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate?
The canonical SMILES for ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate is CCOC(=O)C=C[C@@H](C)[C@H](C[C@@H](CO)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-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate?
The InChIKey is XIQIOGMEWJSUQC-AABGKKOBSA-N. The full InChI is InChI=1S/C23H48O5Si2/c1-13-26-21(25)15-14-18(2)20(28-30(11,12)23(6,7)8)16-19(17-24)27-29(9,10)22(3,4)5/h14-15,18-20,24H,13,16-17H2,1-12H3/t18-,19+,20+/m1/s1.
What are the key properties of ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate?
ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate has a molecular weight of 460.80 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-hydroxy-4-methyloct-2-enoate is sourced from PubChem (CID 86594392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).