6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid

C31H34N2O15S — CID 123468721

IUPAC6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC1OC(C(=O)O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H34N2O15S/c1-6-44-22-12-17(20(13-49(5,42)43)33-28(38)18-8-7-9-19(32-14(2)34)23(18)29(33)39)10-11-21(22)47-31-27(46-16(4)36)25(45-15(3)35)24(37)26(48-31)30(40)41/h7-12,20,24-27,31,37H,6,13H2,1-5H3,(H,32,34)(H,40,41)
InChIKeyUCIVAZOOWOKMSR-UHFFFAOYSA-N
MW706.68 g/mol
LogP0.84
Rot. Bonds12

About 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid

6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid (PubChem CID 123468721) has the molecular formula C31H34N2O15S and a molecular weight of 706.68 g/mol. Its IUPAC name is 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid
PubChem CID123468721
Molecular FormulaC31H34N2O15S
Molecular Weight706.68 g/mol
Exact Mass706.17
IUPAC Name6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid
SMILESCCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC1OC(C(=O)O)C(O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H34N2O15S/c1-6-44-22-12-17(20(13-49(5,42)43)33-28(38)18-8-7-9-19(32-14(2)34)23(18)29(33)39)10-11-21(22)47-31-27(46-16(4)36)25(45-15(3)35)24(37)26(48-31)30(40)41/h7-12,20,24-27,31,37H,6,13H2,1-5H3,(H,32,34)(H,40,41)
InChIKeyUCIVAZOOWOKMSR-UHFFFAOYSA-N
XLogP0.84
TPSA238.44 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.68
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid (CID 123468721) is 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid is CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC1OC(C(=O)O)C(O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid?
The InChIKey is UCIVAZOOWOKMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O15S/c1-6-44-22-12-17(20(13-49(5,42)43)33-28(38)18-8-7-9-19(32-14(2)34)23(18)29(33)39)10-11-21(22)47-31-27(46-16(4)36)25(45-15(3)35)24(37)26(48-31)30(40)41/h7-12,20,24-27,31,37H,6,13H2,1-5H3,(H,32,34)(H,40,41).
What are the key properties of 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid?
6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid has a molecular weight of 706.68 g/mol, XLogP of 0.84, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(4-acetamido-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-4,5-diacetyloxy-3-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 123468721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).