[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

C30H29NO7S — CID 11038892

IUPAC[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H29NO7S/c1-2-39-30-24(31-27(33)21-15-9-10-16-22(21)28(31)34)26(38-29(35)20-13-7-4-8-14-20)25(32)23(37-30)18-36-17-19-11-5-3-6-12-19/h3-16,23-26,30,32H,2,17-18H2,1H3/t23-,24-,25-,26-,30+/m1/s1
InChIKeyGZQAQDRAXAQDSK-JHBWFYOTSA-N
MW547.63 g/mol
LogP3.93
Rot. Bonds9

About [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (PubChem CID 11038892) has the molecular formula C30H29NO7S and a molecular weight of 547.63 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
PubChem CID11038892
Molecular FormulaC30H29NO7S
Molecular Weight547.63 g/mol
Exact Mass547.17
IUPAC Name[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H29NO7S/c1-2-39-30-24(31-27(33)21-15-9-10-16-22(21)28(31)34)26(38-29(35)20-13-7-4-8-14-20)25(32)23(37-30)18-36-17-19-11-5-3-6-12-19/h3-16,23-26,30,32H,2,17-18H2,1H3/t23-,24-,25-,26-,30+/m1/s1
InChIKeyGZQAQDRAXAQDSK-JHBWFYOTSA-N
XLogP3.93
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,4,6-tri-O-acetyl-2-deoxy-2-phthalimido-beta-D-thioglucopyranoside
CID 11038150
Methyl 3,4,6-Tri-O-acetyl-2-deoxy-2-phthalimido-1-thio-beta-D-glucopyranoside
CID 13991662
Methyl 3,4,6-tri-O-acetyl-2-deoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-thiohexopyranoside
CID 13991661
2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11827084
4-O-acetyl-3,6-di-O-benzyl-2-deoxy-2-phthalimido-alpha,beta-glucopyranosyl chloride
CID 56843367
2-[2-Fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 73119375
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
Ethyl 2-deoxy-2-phthalimido-b-D-thioglucopyranoside
CID 14727662
2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 15089238
3,6-di-O-benzyl-2-deoxy-2-phthalimido-d-glucopyranose
CID 15127032
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (CID 11038892) is [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The InChIKey is GZQAQDRAXAQDSK-JHBWFYOTSA-N. The full InChI is InChI=1S/C30H29NO7S/c1-2-39-30-24(31-27(33)21-15-9-10-16-22(21)28(31)34)26(38-29(35)20-13-7-4-8-14-20)25(32)23(37-30)18-36-17-19-11-5-3-6-12-19/h3-16,23-26,30,32H,2,17-18H2,1H3/t23-,24-,25-,26-,30+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate has a molecular weight of 547.63 g/mol, XLogP of 3.93, 9 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-ethylsulfanyl-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 11038892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).