[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate

C23H23NO8 — CID 54049120

IUPAC[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H23NO8/c1-13(25)30-12-17-19(26)20(31-11-14-7-3-2-4-8-14)18(23(29)32-17)24-21(27)15-9-5-6-10-16(15)22(24)28/h2-10,17-20,23,26,29H,11-12H2,1H3/t17-,18-,19-,20-,23-/m1/s1
InChIKeyLRQLSBTXYASYEE-MTSAVCEVSA-N
MW441.44 g/mol
LogP0.88
Rot. Bonds6

About [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 54049120) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID54049120
Molecular FormulaC23H23NO8
Molecular Weight441.44 g/mol
Exact Mass441.14
IUPAC Name[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C23H23NO8/c1-13(25)30-12-17-19(26)20(31-11-14-7-3-2-4-8-14)18(23(29)32-17)24-21(27)15-9-5-6-10-16(15)22(24)28/h2-10,17-20,23,26,29H,11-12H2,1H3/t17-,18-,19-,20-,23-/m1/s1
InChIKeyLRQLSBTXYASYEE-MTSAVCEVSA-N
XLogP0.88
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
[(2R,3S,4S,5R,6R)-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 11967231
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 54186877
2-[(2R,3R,4R,5S,6R)-2-hydroxy-5-(2-methoxyphenoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 68718298
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10964106
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10975377

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 54049120) is [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is LRQLSBTXYASYEE-MTSAVCEVSA-N. The full InChI is InChI=1S/C23H23NO8/c1-13(25)30-12-17-19(26)20(31-11-14-7-3-2-4-8-14)18(23(29)32-17)24-21(27)15-9-5-6-10-16(15)22(24)28/h2-10,17-20,23,26,29H,11-12H2,1H3/t17-,18-,19-,20-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 441.44 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 54049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).