[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate

C22H34O8Si — CID 102361628

IUPAC[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O8Si/c1-14(24)27-18-17(29-20(25)15-11-9-8-10-12-15)16(13-23)28-21(26-5)19(18)30-31(6,7)22(2,3)4/h8-12,16-19,21,23H,13H2,1-7H3/t16-,17-,18+,19-,21+/m1/s1
InChIKeySSULKUPRXCQIED-YRIDSSQKSA-N
MW454.59 g/mol
LogP2.90
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 102361628) has the molecular formula C22H34O8Si and a molecular weight of 454.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID102361628
Molecular FormulaC22H34O8Si
Molecular Weight454.59 g/mol
Exact Mass454.20
IUPAC Name[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O8Si/c1-14(24)27-18-17(29-20(25)15-11-9-8-10-12-15)16(13-23)28-21(26-5)19(18)30-31(6,7)22(2,3)4/h8-12,16-19,21,23H,13H2,1-7H3/t16-,17-,18+,19-,21+/m1/s1
InChIKeySSULKUPRXCQIED-YRIDSSQKSA-N
XLogP2.90
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 5319332
((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
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CID 44561021
methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
CID 24094130

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (CID 102361628) is [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is SSULKUPRXCQIED-YRIDSSQKSA-N. The full InChI is InChI=1S/C22H34O8Si/c1-14(24)27-18-17(29-20(25)15-11-9-8-10-12-15)16(13-23)28-21(26-5)19(18)30-31(6,7)22(2,3)4/h8-12,16-19,21,23H,13H2,1-7H3/t16-,17-,18+,19-,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 454.59 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102361628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).