sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate

C15H13NaO9 — CID 126968713

IUPACsodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILESO=C([O-])C1O[C@H](Oc2ccc3ccc(=O)oc3c2)C(O)C(O)[C@@H]1O.[Na+]
InChIInChI=1S/C15H14O9.Na/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21;/h1-5,10-13,15,17-19H,(H,20,21);/q;+1/p-1/t10?,11-,12?,13?,15-;/m0./s1
InChIKeySKHLGBDGEPDEME-UCFKESFESA-M
MW360.25 g/mol
LogP-5.27
Rot. Bonds3

About sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate

sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate (PubChem CID 126968713) has the molecular formula C15H13NaO9 and a molecular weight of 360.25 g/mol. Its IUPAC name is sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
PubChem CID126968713
Molecular FormulaC15H13NaO9
Molecular Weight360.25 g/mol
Exact Mass360.05
IUPAC Namesodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILESO=C([O-])C1O[C@H](Oc2ccc3ccc(=O)oc3c2)C(O)C(O)[C@@H]1O.[Na+]
InChIInChI=1S/C15H14O9.Na/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21;/h1-5,10-13,15,17-19H,(H,20,21);/q;+1/p-1/t10?,11-,12?,13?,15-;/m0./s1
InChIKeySKHLGBDGEPDEME-UCFKESFESA-M
XLogP-5.27
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 5-5.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate
CID 162806578
3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate
CID 171320654
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 163199437
sodium 3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742774
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
(2S,3S,4R,5R)-3-ethyl-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
CID 88510703
7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxychromen-2-one
CID 10472287
(2R,3S,4R,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 7269487
3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742773
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 163000882
7-[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
CID 154828206
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

Frequently Asked Questions

What is the IUPAC name of sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The IUPAC name of sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate (CID 126968713) is sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate.
What is the SMILES notation for sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The canonical SMILES for sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate is O=C([O-])C1O[C@H](Oc2ccc3ccc(=O)oc3c2)C(O)C(O)[C@@H]1O.[Na+].
What is the InChIKey of sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The InChIKey is SKHLGBDGEPDEME-UCFKESFESA-M. The full InChI is InChI=1S/C15H14O9.Na/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21;/h1-5,10-13,15,17-19H,(H,20,21);/q;+1/p-1/t10?,11-,12?,13?,15-;/m0./s1.
What are the key properties of sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate?
sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate has a molecular weight of 360.25 g/mol, XLogP of -5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,6R)-3,4,5-trihydroxy-6-(2-oxochromen-7-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 126968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).