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

C36H33NO7S — CID 85392515

IUPAC[5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(COCc2ccccc2)OC(Sc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1OCc1ccccc1
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
InChIKeyXIMVSPISESOFAN-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.90
Rot. Bonds11

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

[5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 85392515) has the molecular formula C36H33NO7S and a molecular weight of 623.73 g/mol. Its IUPAC name is [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID85392515
Molecular FormulaC36H33NO7S
Molecular Weight623.73 g/mol
Exact Mass623.20
IUPAC Name[5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(COCc2ccccc2)OC(Sc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1OCc1ccccc1
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
InChIKeyXIMVSPISESOFAN-UHFFFAOYSA-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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Related Compounds

Phenyl O-(2,3,4,6-tetra-O-acetylgalactopyranosyl)-(1-3)-4,6-di-O-acetyl-2-deoxy-2-phthalimido-1-thioglucopyranoside
CID 5748510
4-O-acetyl-3,6-di-O-benzyl-2-deoxy-2-phthalimido-alpha,beta-glucopyranosyl chloride
CID 56843367
2-((2S,3R,4R,5S,6R)-4-(Benzyloxy)-6-((benzyloxy)methyl)-2-(ethylthio)-5-hydroxytetrahydro-2H-pyran-3-yl)isoindoline-1,3-dione
CID 11763197
[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-5-(trifluoromethylsulfonyloxy)oxan-4-yl] acetate
CID 16094215
6-O-Acetyl-3,4-di-O-benzyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl Fluoride
CID 11295543
[(2R,3S,4R,5S,6R)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 69822414
2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 140516815
2-[(2S,4R,5S)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 140560782
2-[(2S,3R,4R,5S,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 176644498
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 10962586
[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 11038892
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate
CID 11060620

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (CID 85392515) is [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(COCc2ccccc2)OC(Sc2ccccc2)C(N2C(=O)c3ccccc3C2=O)C1OCc1ccccc1.
What is the InChIKey of [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is XIMVSPISESOFAN-UHFFFAOYSA-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.
What are the key properties of [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
[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 [5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 85392515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).