sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C26H23NaO10 — CID 173139491

IUPACsodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21.[H-].[Na+]
InChIInChI=1S/C26H22O10.Na.H/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)23(31)36-26)14-7-11-16(12-8-14)34-25(33)22-20(29)19(28)21(30)24(32)35-22;;/h1-12,19-22,24,27-30,32H;;/q;+1;-1/t19-,20-,21+,22-,24+,26?;;/m0../s1
InChIKeyCLSBEKQEMSGUFR-HVOPISKKSA-N
MW518.45 g/mol
LogP-2.32
Rot. Bonds4

About sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 173139491) has the molecular formula C26H23NaO10 and a molecular weight of 518.45 g/mol. Its IUPAC name is sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID173139491
Molecular FormulaC26H23NaO10
Molecular Weight518.45 g/mol
Exact Mass518.12
IUPAC Namesodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21.[H-].[Na+]
InChIInChI=1S/C26H22O10.Na.H/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)23(31)36-26)14-7-11-16(12-8-14)34-25(33)22-20(29)19(28)21(30)24(32)35-22;;/h1-12,19-22,24,27-30,32H;;/q;+1;-1/t19-,20-,21+,22-,24+,26?;;/m0../s1
InChIKeyCLSBEKQEMSGUFR-HVOPISKKSA-N
XLogP-2.32
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 173139491) is sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is O=C1OC(c2ccc(O)cc2)(c2ccc(OC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc2)c2ccccc21.[H-].[Na+].
What is the InChIKey of sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is CLSBEKQEMSGUFR-HVOPISKKSA-N. The full InChI is InChI=1S/C26H22O10.Na.H/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)23(31)36-26)14-7-11-16(12-8-14)34-25(33)22-20(29)19(28)21(30)24(32)35-22;;/h1-12,19-22,24,27-30,32H;;/q;+1;-1/t19-,20-,21+,22-,24+,26?;;/m0../s1.
What are the key properties of sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 518.45 g/mol, XLogP of -2.32, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 173139491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).