[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate

C29H26FNO7S — CID 72947837

IUPAC[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](CO)O[C@@H](Sc2ccc(F)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H26FNO7S/c1-17(33)37-26-24(31-27(34)21-9-5-6-10-22(21)28(31)35)29(39-20-13-11-19(30)12-14-20)38-23(15-32)25(26)36-16-18-7-3-2-4-8-18/h2-14,23-26,29,32H,15-16H2,1H3/t23-,24-,25-,26-,29+/m1/s1
InChIKeyKGVFHMRJFDFUSL-FSJVOCHISA-N
MW551.59 g/mol
LogP3.82
Rot. Bonds8

About [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate (PubChem CID 72947837) has the molecular formula C29H26FNO7S and a molecular weight of 551.59 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate
PubChem CID72947837
Molecular FormulaC29H26FNO7S
Molecular Weight551.59 g/mol
Exact Mass551.14
IUPAC Name[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](CO)O[C@@H](Sc2ccc(F)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H26FNO7S/c1-17(33)37-26-24(31-27(34)21-9-5-6-10-22(21)28(31)35)29(39-20-13-11-19(30)12-14-20)38-23(15-32)25(26)36-16-18-7-3-2-4-8-18/h2-14,23-26,29,32H,15-16H2,1H3/t23-,24-,25-,26-,29+/m1/s1
InChIKeyKGVFHMRJFDFUSL-FSJVOCHISA-N
XLogP3.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 132567065
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 52921126
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 56931523
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 132507135
[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate
CID 140516810
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-acetyloxy-6-[[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 102225729
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 11734506
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate (CID 72947837) is [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](CO)O[C@@H](Sc2ccc(F)cc2)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate?
The InChIKey is KGVFHMRJFDFUSL-FSJVOCHISA-N. The full InChI is InChI=1S/C29H26FNO7S/c1-17(33)37-26-24(31-27(34)21-9-5-6-10-22(21)28(31)35)29(39-20-13-11-19(30)12-14-20)38-23(15-32)25(26)36-16-18-7-3-2-4-8-18/h2-14,23-26,29,32H,15-16H2,1H3/t23-,24-,25-,26-,29+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate has a molecular weight of 551.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate is sourced from PubChem (CID 72947837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).