disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate

C25H22Na2O11 — CID 169442313

IUPACdisodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate
SMILESCC(=O)CC(c1ccccc1)c1c([O-])c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O.[Na+].[Na+]
InChIInChI=1S/C25H24O11.2Na/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32;;/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32);;/q;2*+1/p-2/t15?,19-,20-,21+,22-,25+;;/m0../s1
InChIKeyFJCYRGYFTAFFKV-ZDQGSSOSSA-L
MW544.42 g/mol
LogP-7.08
Rot. Bonds7

About disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate

disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate (PubChem CID 169442313) has the molecular formula C25H22Na2O11 and a molecular weight of 544.42 g/mol. Its IUPAC name is disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate
PubChem CID169442313
Molecular FormulaC25H22Na2O11
Molecular Weight544.42 g/mol
Exact Mass544.10
IUPAC Namedisodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate
SMILESCC(=O)CC(c1ccccc1)c1c([O-])c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O.[Na+].[Na+]
InChIInChI=1S/C25H24O11.2Na/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32;;/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32);;/q;2*+1/p-2/t15?,19-,20-,21+,22-,25+;;/m0../s1
InChIKeyFJCYRGYFTAFFKV-ZDQGSSOSSA-L
XLogP-7.08
TPSA189.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 5-7.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 3-[1-(4-bromophenyl)-3-oxobutyl]-2-oxochromen-4-olate
CID 23708495
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 126968713
3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 171320654
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
sodium (2S,3S,4S,5R,6S)-6-[3,5-bis(phenylmethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 169438093
trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
CID 71750696
5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
CID 54370756
(3S,4R)-3,4,5-trihydroxy-6-[4-[2-(methylamino)-2-oxoethyl]-2-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 118026675
(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 7269487
(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[3-methyl-4-[(1S)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
CID 125121343

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate?
The IUPAC name of disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate (CID 169442313) is disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate?
The canonical SMILES for disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate is CC(=O)CC(c1ccccc1)c1c([O-])c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate?
The InChIKey is FJCYRGYFTAFFKV-ZDQGSSOSSA-L. The full InChI is InChI=1S/C25H24O11.2Na/c1-11(26)9-15(12-5-3-2-4-6-12)17-18(27)14-8-7-13(10-16(14)35-24(17)33)34-25-21(30)19(28)20(29)22(36-25)23(31)32;;/h2-8,10,15,19-22,25,27-30H,9H2,1H3,(H,31,32);;/q;2*+1/p-2/t15?,19-,20-,21+,22-,25+;;/m0../s1.
What are the key properties of disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate?
disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate has a molecular weight of 544.42 g/mol, XLogP of -7.08, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-oxido-2-oxo-3-(3-oxo-1-phenylbutyl)chromen-7-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 169442313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).