sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

C12H17NaO10 — CID 23694215

IUPACsodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C12H18O10.Na/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;/h2-4,6-9,11-16,19H,1H3,(H,17,18);/q;+1/p-1/t3-,4-,6-,7+,8+,9+,11-,12+;/m0./s1
InChIKeyZGUYXYAGTSSIIA-DUQBLKLASA-M
MW344.25 g/mol
LogP-7.45
Rot. Bonds3

About sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 23694215) has the molecular formula C12H17NaO10 and a molecular weight of 344.25 g/mol. Its IUPAC name is sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namesodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID23694215
Molecular FormulaC12H17NaO10
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Namesodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C12H18O10.Na/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;/h2-4,6-9,11-16,19H,1H3,(H,17,18);/q;+1/p-1/t3-,4-,6-,7+,8+,9+,11-,12+;/m0./s1
InChIKeyZGUYXYAGTSSIIA-DUQBLKLASA-M
XLogP-7.45
TPSA168.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 5-7.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 23694215) is sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is C[C@@H]1O[C@H](O)[C@H](O[C@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ZGUYXYAGTSSIIA-DUQBLKLASA-M. The full InChI is InChI=1S/C12H18O10.Na/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18;/h2-4,6-9,11-16,19H,1H3,(H,17,18);/q;+1/p-1/t3-,4-,6-,7+,8+,9+,11-,12+;/m0./s1.
What are the key properties of sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 344.25 g/mol, XLogP of -7.45, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R,4S)-3,4-dihydroxy-2-[(2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 23694215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).