[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate

C24H48O8Si2 — CID 14713192

IUPAC[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COC(C)=O
InChIInChI=1S/C24H48O8Si2/c1-17(25)29-15-13-14-20(31-33(9,10)23(3,4)5)22(32-34(11,12)24(6,7)8)21(28)19(27)16-30-18(2)26/h13-14,19-22,27-28H,15-16H2,1-12H3/b14-13+/t19-,20+,21+,22-/m1/s1
InChIKeyGJGJYFKQUQOONA-BZNHVMMOSA-N
MW520.81 g/mol
LogP4.17
Rot. Bonds12

About [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate

[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate (PubChem CID 14713192) has the molecular formula C24H48O8Si2 and a molecular weight of 520.81 g/mol. Its IUPAC name is [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
PubChem CID14713192
Molecular FormulaC24H48O8Si2
Molecular Weight520.81 g/mol
Exact Mass520.29
IUPAC Name[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COC(C)=O
InChIInChI=1S/C24H48O8Si2/c1-17(25)29-15-13-14-20(31-33(9,10)23(3,4)5)22(32-34(11,12)24(6,7)8)21(28)19(27)16-30-18(2)26/h13-14,19-22,27-28H,15-16H2,1-12H3/b14-13+/t19-,20+,21+,22-/m1/s1
InChIKeyGJGJYFKQUQOONA-BZNHVMMOSA-N
XLogP4.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
CID 46189514
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (2E,4S,5S)-5-hydroxy-2,4,6-trimethylhepta-2,6-dienoate
CID 51354254
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
CID 135015607
[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 10389555
[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyhexyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 90215226
[(2R,3R,4R,5R)-2,3,4,5-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxyhexyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 173564551
[(2R,3S,6R,7S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 10389556
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-(5-oxo-2H-furan-3-yl)propyl] hexanoate
CID 10762761
[(1S,4R,6S)-4-hydroxy-6-tri(propan-2-yl)silyloxycyclohept-2-en-1-yl] acetate
CID 10991503
[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate
CID 11304604
(2R)-2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]-1-hydroxybutyl]-2H-furan-5-one
CID 11433829
[(Z,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate
CID 14713193

Frequently Asked Questions

What is the IUPAC name of [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate?
The IUPAC name of [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate (CID 14713192) is [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate.
What is the SMILES notation for [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate?
The canonical SMILES for [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate is CC(=O)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)COC(C)=O.
What is the InChIKey of [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate?
The InChIKey is GJGJYFKQUQOONA-BZNHVMMOSA-N. The full InChI is InChI=1S/C24H48O8Si2/c1-17(25)29-15-13-14-20(31-33(9,10)23(3,4)5)22(32-34(11,12)24(6,7)8)21(28)19(27)16-30-18(2)26/h13-14,19-22,27-28H,15-16H2,1-12H3/b14-13+/t19-,20+,21+,22-/m1/s1.
What are the key properties of [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate?
[(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate has a molecular weight of 520.81 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S,5S,6S,7R)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6,7-dihydroxyoct-2-enyl] acetate is sourced from PubChem (CID 14713192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).