1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone

C26H36O9Si — CID 56618541

IUPAC1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone
SMILESCC[Si](CC)(CC)O[C@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@@](O)(Oc2ccccc2)[C@]1(O)Oc1ccccc1
InChIInChI=1S/C26H36O9Si/c1-5-36(6-2,7-3)35-25(19(4)28)26(31,33-21-16-12-9-13-17-21)24(30,23(29)22(18-27)34-25)32-20-14-10-8-11-15-20/h8-17,22-23,27,29-31H,5-7,18H2,1-4H3/t22-,23-,24-,25+,26+/m1/s1
InChIKeyXKFHFZKCFGZZTR-OYHZZYGJSA-N
MW520.65 g/mol
LogP2.58
Rot. Bonds11

About 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone

1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone (PubChem CID 56618541) has the molecular formula C26H36O9Si and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone
PubChem CID56618541
Molecular FormulaC26H36O9Si
Molecular Weight520.65 g/mol
Exact Mass520.21
IUPAC Name1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone
SMILESCC[Si](CC)(CC)O[C@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@@](O)(Oc2ccccc2)[C@]1(O)Oc1ccccc1
InChIInChI=1S/C26H36O9Si/c1-5-36(6-2,7-3)35-25(19(4)28)26(31,33-21-16-12-9-13-17-21)24(30,23(29)22(18-27)34-25)32-20-14-10-8-11-15-20/h8-17,22-23,27,29-31H,5-7,18H2,1-4H3/t22-,23-,24-,25+,26+/m1/s1
InChIKeyXKFHFZKCFGZZTR-OYHZZYGJSA-N
XLogP2.58
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone (CID 56618541) is 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone is CC[Si](CC)(CC)O[C@]1(C(C)=O)O[C@H](CO)[C@@H](O)[C@@](O)(Oc2ccccc2)[C@]1(O)Oc1ccccc1.
What is the InChIKey of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone?
The InChIKey is XKFHFZKCFGZZTR-OYHZZYGJSA-N. The full InChI is InChI=1S/C26H36O9Si/c1-5-36(6-2,7-3)35-25(19(4)28)26(31,33-21-16-12-9-13-17-21)24(30,23(29)22(18-27)34-25)32-20-14-10-8-11-15-20/h8-17,22-23,27,29-31H,5-7,18H2,1-4H3/t22-,23-,24-,25+,26+/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone?
1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone has a molecular weight of 520.65 g/mol, XLogP of 2.58, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3,4-diphenoxy-2-triethylsilyloxyoxan-2-yl]ethanone is sourced from PubChem (CID 56618541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).