[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C25H28O10 — CID 134277145

IUPAC[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)Oc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C25H28O10/c1-15(26)31-19-9-11-20(12-10-19)34-25-24(33-17(3)28)23(32-16(2)27)22(29)21(35-25)14-30-13-18-7-5-4-6-8-18/h4-12,21-25,29H,13-14H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1
InChIKeyWJIKIALFFCTXMF-NHTNDUFYSA-N
MW488.49 g/mol
LogP2.16
Rot. Bonds9

About [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 134277145) has the molecular formula C25H28O10 and a molecular weight of 488.49 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID134277145
Molecular FormulaC25H28O10
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)Oc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C25H28O10/c1-15(26)31-19-9-11-20(12-10-19)34-25-24(33-17(3)28)23(32-16(2)27)22(29)21(35-25)14-30-13-18-7-5-4-6-8-18/h4-12,21-25,29H,13-14H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1
InChIKeyWJIKIALFFCTXMF-NHTNDUFYSA-N
XLogP2.16
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 11798000
[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
CID 123417894
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(2R,3R,4S,5S,6R)-2,3-diacetyloxy-5-fluoro-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132566969
[3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 46839327
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 134277145) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)Oc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is WJIKIALFFCTXMF-NHTNDUFYSA-N. The full InChI is InChI=1S/C25H28O10/c1-15(26)31-19-9-11-20(12-10-19)34-25-24(33-17(3)28)23(32-16(2)27)22(29)21(35-25)14-30-13-18-7-5-4-6-8-18/h4-12,21-25,29H,13-14H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 488.49 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 134277145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).