sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite

C30H34ClN2NaO13 — CID 158843068

IUPACsodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite
SMILESO=C(O)C[C@H](O)C[C@H](O)CCN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1CC[C@@H]1C[C@@H](O)CC(O)O1.[Na+].[O-]OCl
InChIInChI=1S/C15H17NO6.C15H17NO5.ClHO2.Na/c17-9(7-10(18)8-13(19)20)5-6-16-14(21)11-3-1-2-4-12(11)15(16)22;17-9-7-10(21-13(18)8-9)5-6-16-14(19)11-3-1-2-4-12(11)15(16)20;1-3-2;/h1-4,9-10,17-18H,5-8H2,(H,19,20);1-4,9-10,13,17-18H,5-8H2;2H;/q;;;+1/p-1/t9-,10-;9-,10-,13?;;/m11../s1
InChIKeyIYMKFIIGTIDETA-IWHZCXKVSA-M
MW689.05 g/mol
LogP-2.77
Rot. Bonds10

About sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite

sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite (PubChem CID 158843068) has the molecular formula C30H34ClN2NaO13 and a molecular weight of 689.05 g/mol. Its IUPAC name is sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite.

Molecular Properties

Compound Namesodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite
PubChem CID158843068
Molecular FormulaC30H34ClN2NaO13
Molecular Weight689.05 g/mol
Exact Mass688.16
IUPAC Namesodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite
SMILESO=C(O)C[C@H](O)C[C@H](O)CCN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1CC[C@@H]1C[C@@H](O)CC(O)O1.[Na+].[O-]OCl
InChIInChI=1S/C15H17NO6.C15H17NO5.ClHO2.Na/c17-9(7-10(18)8-13(19)20)5-6-16-14(21)11-3-1-2-4-12(11)15(16)22;17-9-7-10(21-13(18)8-9)5-6-16-14(19)11-3-1-2-4-12(11)15(16)20;1-3-2;/h1-4,9-10,17-18H,5-8H2,(H,19,20);1-4,9-10,13,17-18H,5-8H2;2H;/q;;;+1/p-1/t9-,10-;9-,10-,13?;;/m11../s1
InChIKeyIYMKFIIGTIDETA-IWHZCXKVSA-M
XLogP-2.77
TPSA234.50 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.05
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite?
The IUPAC name of sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite (CID 158843068) is sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite.
What is the SMILES notation for sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite?
The canonical SMILES for sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite is O=C(O)C[C@H](O)C[C@H](O)CCN1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1CC[C@@H]1C[C@@H](O)CC(O)O1.[Na+].[O-]OCl.
What is the InChIKey of sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite?
The InChIKey is IYMKFIIGTIDETA-IWHZCXKVSA-M. The full InChI is InChI=1S/C15H17NO6.C15H17NO5.ClHO2.Na/c17-9(7-10(18)8-13(19)20)5-6-16-14(21)11-3-1-2-4-12(11)15(16)22;17-9-7-10(21-13(18)8-9)5-6-16-14(19)11-3-1-2-4-12(11)15(16)20;1-3-2;/h1-4,9-10,17-18H,5-8H2,(H,19,20);1-4,9-10,13,17-18H,5-8H2;2H;/q;;;+1/p-1/t9-,10-;9-,10-,13?;;/m11../s1.
What are the key properties of sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite?
sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite has a molecular weight of 689.05 g/mol, XLogP of -2.77, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[(2R,4R)-4,6-dihydroxyoxan-2-yl]ethyl]isoindole-1,3-dione;(3R,5R)-7-(1,3-dioxoisoindol-2-yl)-3,5-dihydroxyheptanoic acid;oxido hypochlorite is sourced from PubChem (CID 158843068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).