sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C21H19NaO11 — CID 139026117

IUPACsodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C1CC(c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)cc(O)c21.[Na+]
InChIInChI=1S/C21H20O11.Na/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29);/q;+1/p-1/t13?,16-,17-,18+,19-,21+;/m0./s1
InChIKeyBOHCWXCEDAZISC-CCSRXLMKSA-M
MW470.36 g/mol
LogP-4.26
Rot. Bonds4

About sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 139026117) has the molecular formula C21H19NaO11 and a molecular weight of 470.36 g/mol. Its IUPAC name is sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID139026117
Molecular FormulaC21H19NaO11
Molecular Weight470.36 g/mol
Exact Mass470.08
IUPAC Namesodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C1CC(c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)cc(O)c21.[Na+]
InChIInChI=1S/C21H20O11.Na/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29);/q;+1/p-1/t13?,16-,17-,18+,19-,21+;/m0./s1
InChIKeyBOHCWXCEDAZISC-CCSRXLMKSA-M
XLogP-4.26
TPSA186.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 5-4.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91153677
potassium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylate
CID 86345481
(2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607919
methyl (2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163062613
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxane-2-carboxylic acid
CID 102065875
5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 14353939
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 154812426
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
2-[3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 22524435
methyl 6-[[5,8-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 163062723
5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91538397

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 139026117) is sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is O=C1CC(c2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)cc(O)c21.[Na+].
What is the InChIKey of sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is BOHCWXCEDAZISC-CCSRXLMKSA-M. The full InChI is InChI=1S/C21H20O11.Na/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29);/q;+1/p-1/t13?,16-,17-,18+,19-,21+;/m0./s1.
What are the key properties of sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 470.36 g/mol, XLogP of -4.26, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 139026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).