[(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate

C24H50O10Si2 — CID 14737951

IUPAC[(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate
SMILESCC(=O)OC[C@H](O)[C@H](O)[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/C24H50O10Si2/c1-15(25)31-13-17(27)19(29)21(33-35(9,10)23(3,4)5)22(34-36(11,12)24(6,7)8)20(30)18(28)14-32-16(2)26/h17-22,27-30H,13-14H2,1-12H3/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyIHJSTPJJWLVRDW-WLNPFYQQSA-N
MW554.83 g/mol
LogP2.34
Rot. Bonds13

About [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate

[(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate (PubChem CID 14737951) has the molecular formula C24H50O10Si2 and a molecular weight of 554.83 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate
PubChem CID14737951
Molecular FormulaC24H50O10Si2
Molecular Weight554.83 g/mol
Exact Mass554.29
IUPAC Name[(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate
SMILESCC(=O)OC[C@H](O)[C@H](O)[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/C24H50O10Si2/c1-15(25)31-13-17(27)19(29)21(33-35(9,10)23(3,4)5)22(34-36(11,12)24(6,7)8)20(30)18(28)14-32-16(2)26/h17-22,27-30H,13-14H2,1-12H3/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyIHJSTPJJWLVRDW-WLNPFYQQSA-N
XLogP2.34
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.83
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate (CID 14737951) is [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate is CC(=O)OC[C@H](O)[C@H](O)[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 [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate?
The InChIKey is IHJSTPJJWLVRDW-WLNPFYQQSA-N. The full InChI is InChI=1S/C24H50O10Si2/c1-15(25)31-13-17(27)19(29)21(33-35(9,10)23(3,4)5)22(34-36(11,12)24(6,7)8)20(30)18(28)14-32-16(2)26/h17-22,27-30H,13-14H2,1-12H3/t17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate?
[(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate has a molecular weight of 554.83 g/mol, XLogP of 2.34, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S,7S)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctyl] acetate is sourced from PubChem (CID 14737951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).