(4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate

C15H25NO11 — CID 90657509

IUPAC(4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1
InChIInChI=1S/C15H25NO11/c17-3-7-9(19)11(21)14(25-7)27-12-10(20)8(4-18)26-15(12)24-5-1-6(13(22)23)16-2-5/h5-12,14-21H,1-4H2,(H,22,23)/t5-,6?,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1
InChIKeyHBIOCZHRIWYSFJ-PUBJGORFSA-N
MW395.36 g/mol
LogP-6.64
Rot. Bonds7

About (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate

(4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate (PubChem CID 90657509) has the molecular formula C15H25NO11 and a molecular weight of 395.36 g/mol. Its IUPAC name is (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate
PubChem CID90657509
Molecular FormulaC15H25NO11
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name(4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate
SMILESO=C([O-])C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1
InChIInChI=1S/C15H25NO11/c17-3-7-9(19)11(21)14(25-7)27-12-10(20)8(4-18)26-15(12)24-5-1-6(13(22)23)16-2-5/h5-12,14-21H,1-4H2,(H,22,23)/t5-,6?,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1
InChIKeyHBIOCZHRIWYSFJ-PUBJGORFSA-N
XLogP-6.64
TPSA194.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500395.36
LogP ≤ 5-6.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90658168
2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162914575
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859797
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101100492
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90807103
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082008
(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066
(2S,3R,4S,5S,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91848751
(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 156614846
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 132500736
(2S,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 170835691
(2S,3R,4R,5S)-2-[(2S,3S,4R,5R)-4-[(2R,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 176512407

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate (CID 90657509) is (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate is O=C([O-])C1C[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C[NH2+]1.
What is the InChIKey of (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is HBIOCZHRIWYSFJ-PUBJGORFSA-N. The full InChI is InChI=1S/C15H25NO11/c17-3-7-9(19)11(21)14(25-7)27-12-10(20)8(4-18)26-15(12)24-5-1-6(13(22)23)16-2-5/h5-12,14-21H,1-4H2,(H,22,23)/t5-,6?,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1.
What are the key properties of (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
(4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 395.36 g/mol, XLogP of -6.64, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,3R,4S,5S)-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 90657509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).