potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate

C12H18KNO8 — CID 162647516

IUPACpotassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCO[C@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+]
InChIInChI=1S/C12H19NO8.K/c1-6(15)13-7-3-4-12(20-2,11(18)19)21-10(7)9(17)8(16)5-14;/h3-4,7-10,14,16-17H,5H2,1-2H3,(H,13,15)(H,18,19);/q;+1/p-1/t7-,8-,9-,10-,12-;/m1./s1
InChIKeyLXROGNGPTMWXSQ-MRWDGOKWSA-M
MW343.37 g/mol
LogP-6.74
Rot. Bonds6

About potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate

potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (PubChem CID 162647516) has the molecular formula C12H18KNO8 and a molecular weight of 343.37 g/mol. Its IUPAC name is potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namepotassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
PubChem CID162647516
Molecular FormulaC12H18KNO8
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Namepotassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate
SMILESCO[C@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+]
InChIInChI=1S/C12H19NO8.K/c1-6(15)13-7-3-4-12(20-2,11(18)19)21-10(7)9(17)8(16)5-14;/h3-4,7-10,14,16-17H,5H2,1-2H3,(H,13,15)(H,18,19);/q;+1/p-1/t7-,8-,9-,10-,12-;/m1./s1
InChIKeyLXROGNGPTMWXSQ-MRWDGOKWSA-M
XLogP-6.74
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 5-6.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-acetamido-6-methoxy-2-(1,2,3-trihydroxypropyl)-2,3-dihydropyran-6-carboxylic acid
CID 85086825
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135
dicopper;tetrakis((2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate)
CID 173274703
bis((4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate);barium(2+)
CID 14074707
methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139026026
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 165340144
methyl 3-(1-acetamidoethyl)-4-(methylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 90995014

Frequently Asked Questions

What is the IUPAC name of potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The IUPAC name of potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate (CID 162647516) is potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate.
What is the SMILES notation for potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The canonical SMILES for potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is CO[C@]1(C(=O)[O-])C=C[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.[K+].
What is the InChIKey of potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
The InChIKey is LXROGNGPTMWXSQ-MRWDGOKWSA-M. The full InChI is InChI=1S/C12H19NO8.K/c1-6(15)13-7-3-4-12(20-2,11(18)19)21-10(7)9(17)8(16)5-14;/h3-4,7-10,14,16-17H,5H2,1-2H3,(H,13,15)(H,18,19);/q;+1/p-1/t7-,8-,9-,10-,12-;/m1./s1.
What are the key properties of potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate?
potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate has a molecular weight of 343.37 g/mol, XLogP of -6.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R,3R,6R)-3-acetamido-6-methoxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-2,3-dihydropyran-6-carboxylate is sourced from PubChem (CID 162647516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).