[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate

C36H33NO7S — CID 11082684

IUPAC[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C36H33NO7S/c1-24(38)43-32-30(23-41-21-25-13-5-2-6-14-25)44-36(45-27-17-9-4-10-18-27)31(33(32)42-22-26-15-7-3-8-16-26)37-34(39)28-19-11-12-20-29(28)35(37)40/h2-20,30-33,36H,21-23H2,1H3/t30-,31-,32-,33-,36+/m1/s1
InChIKeyXIMVSPISESOFAN-YJFLAYICSA-N
MW623.73 g/mol
LogP5.90
Rot. Bonds11

About [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 11082684) has the molecular formula C36H33NO7S and a molecular weight of 623.73 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID11082684
Molecular FormulaC36H33NO7S
Molecular Weight623.73 g/mol
Exact Mass623.20
IUPAC Name[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C36H33NO7S/c1-24(38)43-32-30(23-41-21-25-13-5-2-6-14-25)44-36(45-27-17-9-4-10-18-27)31(33(32)42-22-26-15-7-3-8-16-26)37-34(39)28-19-11-12-20-29(28)35(37)40/h2-20,30-33,36H,21-23H2,1H3/t30-,31-,32-,33-,36+/m1/s1
InChIKeyXIMVSPISESOFAN-YJFLAYICSA-N
XLogP5.90
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (CID 11082684) is [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](Sc2ccccc2)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is XIMVSPISESOFAN-YJFLAYICSA-N. The full InChI is InChI=1S/C36H33NO7S/c1-24(38)43-32-30(23-41-21-25-13-5-2-6-14-25)44-36(45-27-17-9-4-10-18-27)31(33(32)42-22-26-15-7-3-8-16-26)37-34(39)28-19-11-12-20-29(28)35(37)40/h2-20,30-33,36H,21-23H2,1H3/t30-,31-,32-,33-,36+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 623.73 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 11082684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).