[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate

C20H23NO8S — CID 140516810

IUPAC[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCCSC1OC(CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23NO8S/c1-4-30-20-15(21-18(25)12-7-5-6-8-13(12)19(21)26)17(28-11(3)24)16(27-10(2)23)14(9-22)29-20/h5-8,14-17,20,22H,4,9H2,1-3H3/t14?,15-,16-,17+,20?/m0/s1
InChIKeyZWYRFSXHUAKMHD-FVTKVJNCSA-N
MW437.47 g/mol
LogP0.98
Rot. Bonds6

About [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate

[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 140516810) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID140516810
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Name[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCCSC1OC(CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H23NO8S/c1-4-30-20-15(21-18(25)12-7-5-6-8-13(12)19(21)26)17(28-11(3)24)16(27-10(2)23)14(9-22)29-20/h5-8,14-17,20,22H,4,9H2,1-3H3/t14?,15-,16-,17+,20?/m0/s1
InChIKeyZWYRFSXHUAKMHD-FVTKVJNCSA-N
XLogP0.98
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
CID 101187105
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
[(2S,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-5-phenylmethoxyoxan-4-yl] acetate
CID 72947837
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate
CID 10795564
[3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 14727652
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 11037504
[(2R,3S,4S,5R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 71299584
[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 124546018
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 11734506
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101269036
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10876904

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate (CID 140516810) is [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate is CCSC1OC(CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is ZWYRFSXHUAKMHD-FVTKVJNCSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-4-30-20-15(21-18(25)12-7-5-6-8-13(12)19(21)26)17(28-11(3)24)16(27-10(2)23)14(9-22)29-20/h5-8,14-17,20,22H,4,9H2,1-3H3/t14?,15-,16-,17+,20?/m0/s1.
What are the key properties of [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate?
[(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 437.47 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 140516810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).