sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride

C23H27NNaO10P — CID 173153702

IUPACsodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride
SMILESCOc1ccc(/C(C#N)=C/c2ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1OC.[H-].[Na+]
InChIInChI=1S/C23H26NO10P.Na.H/c1-31-17-8-7-15(10-18(17)32-2)16(11-24)9-13-3-5-14(6-4-13)23-22(27)21(26)20(25)19(34-23)12-33-35(28,29)30;;/h3-10,19-23,25-27H,12H2,1-2H3,(H2,28,29,30);;/q;+1;-1/b16-9+;;/t19-,20-,21+,22-,23+;;/m1../s1
InChIKeyIIWKIIBDEZKVEG-DCIUTKJMSA-N
MW531.43 g/mol
LogP-1.48
Rot. Bonds8

About sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride

sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride (PubChem CID 173153702) has the molecular formula C23H27NNaO10P and a molecular weight of 531.43 g/mol. Its IUPAC name is sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride.

Molecular Properties

Compound Namesodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride
PubChem CID173153702
Molecular FormulaC23H27NNaO10P
Molecular Weight531.43 g/mol
Exact Mass531.13
IUPAC Namesodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride
SMILESCOc1ccc(/C(C#N)=C/c2ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1OC.[H-].[Na+]
InChIInChI=1S/C23H26NO10P.Na.H/c1-31-17-8-7-15(10-18(17)32-2)16(11-24)9-13-3-5-14(6-4-13)23-22(27)21(26)20(25)19(34-23)12-33-35(28,29)30;;/h3-10,19-23,25-27H,12H2,1-2H3,(H2,28,29,30);;/q;+1;-1/b16-9+;;/t19-,20-,21+,22-,23+;;/m1../s1
InChIKeyIIWKIIBDEZKVEG-DCIUTKJMSA-N
XLogP-1.48
TPSA178.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride with MolForge

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Related Compounds

sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
CID 23673842
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride?
The IUPAC name of sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride (CID 173153702) is sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride.
What is the SMILES notation for sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride?
The canonical SMILES for sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride is COc1ccc(/C(C#N)=C/c2ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1OC.[H-].[Na+].
What is the InChIKey of sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride?
The InChIKey is IIWKIIBDEZKVEG-DCIUTKJMSA-N. The full InChI is InChI=1S/C23H26NO10P.Na.H/c1-31-17-8-7-15(10-18(17)32-2)16(11-24)9-13-3-5-14(6-4-13)23-22(27)21(26)20(25)19(34-23)12-33-35(28,29)30;;/h3-10,19-23,25-27H,12H2,1-2H3,(H2,28,29,30);;/q;+1;-1/b16-9+;;/t19-,20-,21+,22-,23+;;/m1../s1.
What are the key properties of sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride?
sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride has a molecular weight of 531.43 g/mol, XLogP of -1.48, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2R,3S,4R,5R,6S)-6-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate;hydride is sourced from PubChem (CID 173153702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).