trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate

C16H13Na3O15S2 — CID 71750696

IUPACtrisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
SMILESCc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]3OS(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H16O15S2.3Na/c1-6-4-10(17)28-9-5-7(2-3-8(6)9)27-16-13(31-33(24,25)26)11(18)12(30-32(21,22)23)14(29-16)15(19)20;;;/h2-5,11-14,16,18H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t11-,12-,13+,14+,16+;;;/m0.../s1
InChIKeyBFDXDGDNWQYHSF-GLEGKCEBSA-K
MW578.37 g/mol
LogP-11.98
Rot. Bonds7

About trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate

trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate (PubChem CID 71750696) has the molecular formula C16H13Na3O15S2 and a molecular weight of 578.37 g/mol. Its IUPAC name is trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
PubChem CID71750696
Molecular FormulaC16H13Na3O15S2
Molecular Weight578.37 g/mol
Exact Mass577.94
IUPAC Nametrisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
SMILESCc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]3OS(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H16O15S2.3Na/c1-6-4-10(17)28-9-5-7(2-3-8(6)9)27-16-13(31-33(24,25)26)11(18)12(30-32(21,22)23)14(29-16)15(19)20;;;/h2-5,11-14,16,18H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t11-,12-,13+,14+,16+;;;/m0.../s1
InChIKeyBFDXDGDNWQYHSF-GLEGKCEBSA-K
XLogP-11.98
TPSA241.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.37
LogP ≤ 5-11.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
sodium N-[(2R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]sulfamate
CID 134814102
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 11251068
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]phosphonic acid
CID 10643963
3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 171320654
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate?
The IUPAC name of trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate (CID 71750696) is trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate?
The canonical SMILES for trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate is Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]3OS(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate?
The InChIKey is BFDXDGDNWQYHSF-GLEGKCEBSA-K. The full InChI is InChI=1S/C16H16O15S2.3Na/c1-6-4-10(17)28-9-5-7(2-3-8(6)9)27-16-13(31-33(24,25)26)11(18)12(30-32(21,22)23)14(29-16)15(19)20;;;/h2-5,11-14,16,18H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3/t11-,12-,13+,14+,16+;;;/m0.../s1.
What are the key properties of trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate?
trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate has a molecular weight of 578.37 g/mol, XLogP of -11.98, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 71750696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).