[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate

C22H34O8Si — CID 86697588

IUPAC[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O8Si/c1-13(23)27-12-17-21(28-14(2)24)19(26)18(25)20(29-17)15-9-8-10-16(11-15)30-31(6,7)22(3,4)5/h8-11,17-21,25-26H,12H2,1-7H3/t17-,18+,19-,20?,21-/m1/s1
InChIKeyUJEHMLZJCHRJSH-OSRHQDSCSA-N
MW454.59 g/mol
LogP2.73
Rot. Bonds6

About [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 86697588) has the molecular formula C22H34O8Si and a molecular weight of 454.59 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID86697588
Molecular FormulaC22H34O8Si
Molecular Weight454.59 g/mol
Exact Mass454.20
IUPAC Name[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O8Si/c1-13(23)27-12-17-21(28-14(2)24)19(26)18(25)20(29-17)15-9-8-10-16(11-15)30-31(6,7)22(3,4)5/h8-11,17-21,25-26H,12H2,1-7H3/t17-,18+,19-,20?,21-/m1/s1
InChIKeyUJEHMLZJCHRJSH-OSRHQDSCSA-N
XLogP2.73
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
CID 89271962
CID 89271962
[(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143243003
[(2R,3S,4R,5S)-3-acetyloxy-4,5-dihydroxy-6-(3-hydroxyphenyl)oxan-2-yl]methyl acetate;4-chloropyridine;(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-pyridin-4-yloxyphenyl)oxane-3,4,5-triol
CID 160854370
[4,5-diacetyloxy-6-(3-bromophenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 123359913
[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
CID 123839028
[(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 86697589
[4,5-diacetyloxy-3-formyloxy-6-[3-(trifluoromethylsulfonyloxy)phenyl]oxan-2-yl]methyl acetate
CID 89334125
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]oxan-2-yl]methyl acetate
CID 11858479
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 102460744
methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 134872596

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate (CID 86697588) is [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(c2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is UJEHMLZJCHRJSH-OSRHQDSCSA-N. The full InChI is InChI=1S/C22H34O8Si/c1-13(23)27-12-17-21(28-14(2)24)19(26)18(25)20(29-17)15-9-8-10-16(11-15)30-31(6,7)22(3,4)5/h8-11,17-21,25-26H,12H2,1-7H3/t17-,18+,19-,20?,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 454.59 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 86697588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).