ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate

C22H46O6Si2 — CID 132603549

IUPACethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O6Si2/c1-13-26-20(25)19(24)17(23)14-15-18(28-30(11,12)22(6,7)8)16(2)27-29(9,10)21(3,4)5/h14-19,23-24H,13H2,1-12H3/b15-14+/t16-,17+,18-,19-/m0/s1
InChIKeyGDAGGFWWQHTRSJ-ISWCZIFLSA-N
MW462.78 g/mol
LogP4.63
Rot. Bonds10

About ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate

ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate (PubChem CID 132603549) has the molecular formula C22H46O6Si2 and a molecular weight of 462.78 g/mol. Its IUPAC name is ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate
PubChem CID132603549
Molecular FormulaC22H46O6Si2
Molecular Weight462.78 g/mol
Exact Mass462.28
IUPAC Nameethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O6Si2/c1-13-26-20(25)19(24)17(23)14-15-18(28-30(11,12)22(6,7)8)16(2)27-29(9,10)21(3,4)5/h14-19,23-24H,13H2,1-12H3/b15-14+/t16-,17+,18-,19-/m0/s1
InChIKeyGDAGGFWWQHTRSJ-ISWCZIFLSA-N
XLogP4.63
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.78
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z,2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-3-enedioate
CID 11046289
(2R,4S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11091533
methyl (1S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 101805683
dimethyl (2R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6-dihydroxyhept-3-enedioate
CID 134972784
ethyl (E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxy-4-(2-hydroxyethyl)oct-4-enoate
CID 135010741
ethyl (Z)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-trimethylsilylhept-3-en-5-ynoate
CID 176427437
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-3-en-5-ynoate
CID 176427438
[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 10389555
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate
CID 45276075
2-trimethylsilylethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate
CID 123348865
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
CID 161923282
CID 172170718
CID 172170718

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate?
The IUPAC name of ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate (CID 132603549) is ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate.
What is the SMILES notation for ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate?
The canonical SMILES for ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate is CCOC(=O)[C@@H](O)[C@H](O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate?
The InChIKey is GDAGGFWWQHTRSJ-ISWCZIFLSA-N. The full InChI is InChI=1S/C22H46O6Si2/c1-13-26-20(25)19(24)17(23)14-15-18(28-30(11,12)22(6,7)8)16(2)27-29(9,10)21(3,4)5/h14-19,23-24H,13H2,1-12H3/b15-14+/t16-,17+,18-,19-/m0/s1.
What are the key properties of ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate?
ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate has a molecular weight of 462.78 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,3R,6S,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3-dihydroxyoct-4-enoate is sourced from PubChem (CID 132603549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).