2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione

C19H23NO6S — CID 101187105

IUPAC2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
SMILESC=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](SCC)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO6S/c1-3-9-25-16-14(19(27-4-2)26-13(10-21)15(16)22)20-17(23)11-7-5-6-8-12(11)18(20)24/h3,5-8,13-16,19,21-22H,1,4,9-10H2,2H3/t13-,14-,15-,16-,19+/m1/s1
InChIKeySBIMFLXMULDCQD-HLTONANMSA-N
MW393.46 g/mol
LogP1.05
Rot. Bonds7

About 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 101187105) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID101187105
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
SMILESC=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](SCC)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO6S/c1-3-9-25-16-14(19(27-4-2)26-13(10-21)15(16)22)20-17(23)11-7-5-6-8-12(11)18(20)24/h3,5-8,13-16,19,21-22H,1,4,9-10H2,2H3/t13-,14-,15-,16-,19+/m1/s1
InChIKeySBIMFLXMULDCQD-HLTONANMSA-N
XLogP1.05
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione (CID 101187105) is 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione is C=CCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](SCC)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is SBIMFLXMULDCQD-HLTONANMSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-3-9-25-16-14(19(27-4-2)26-13(10-21)15(16)22)20-17(23)11-7-5-6-8-12(11)18(20)24/h3,5-8,13-16,19,21-22H,1,4,9-10H2,2H3/t13-,14-,15-,16-,19+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 393.46 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 101187105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).