(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol

C12H23NO6 — CID 134969782

IUPAC(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
SMILESCC1C(O)[C@@H](CO)N[C@H]1CC[C@@H]1O[C@@H](O)C(O)C1O
InChIInChI=1S/C12H23NO6/c1-5-6(13-7(4-14)9(5)15)2-3-8-10(16)11(17)12(18)19-8/h5-18H,2-4H2,1H3/t5?,6-,7+,8-,9?,10?,11?,12+/m0/s1
InChIKeyVNRCBLMXGAJSLL-GJQHZYMDSA-N
MW277.32 g/mol
LogP-2.46
Rot. Bonds4

About (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol

(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol (PubChem CID 134969782) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
PubChem CID134969782
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
SMILESCC1C(O)[C@@H](CO)N[C@H]1CC[C@@H]1O[C@@H](O)C(O)C1O
InChIInChI=1S/C12H23NO6/c1-5-6(13-7(4-14)9(5)15)2-3-8-10(16)11(17)12(18)19-8/h5-18H,2-4H2,1H3/t5?,6-,7+,8-,9?,10?,11?,12+/m0/s1
InChIKeyVNRCBLMXGAJSLL-GJQHZYMDSA-N
XLogP-2.46
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.32
LogP ≤ 5-2.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382346
(2S,4S)-4-[(S)-(3,4-dihydroxypyrrolidin-2-yl)-hydroxymethyl]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 44382387
(2R,5S)-5-[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
CID 134853724
(2S)-2-[2-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]ethyl]pyrrolidine-3,4-diol
CID 134853754
(2S,5S)-2-[(R)-[(2S,5R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-methoxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
CID 134969642
(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidine-3,4,5-triol
CID 134969643
(2R)-2-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-hydroxymethyl]pyrrolidine-3,4-diol
CID 134969648
(2S,5S)-2-[(S)-[(2R,5R)-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]-hydroxymethyl]-6-methylpiperidine-3,4,5-triol
CID 134969654
(2S,5S)-2-[(S)-hydroxy-[(2R,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl]-6-methylpiperidin-1-ium-3,4,5-triol
CID 134969655
(2R,5S)-3-[(2R)-3,4-dihydroxypyrrolidin-1-ium-2-yl]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 134969691
(2R,5R)-6-[2-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxane-2,3,4,5-tetrol
CID 134969717
(2R,5S)-5-[2-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol
CID 134969718

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol?
The IUPAC name of (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol (CID 134969782) is (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol?
The canonical SMILES for (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol is CC1C(O)[C@@H](CO)N[C@H]1CC[C@@H]1O[C@@H](O)C(O)C1O.
What is the InChIKey of (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol?
The InChIKey is VNRCBLMXGAJSLL-GJQHZYMDSA-N. The full InChI is InChI=1S/C12H23NO6/c1-5-6(13-7(4-14)9(5)15)2-3-8-10(16)11(17)12(18)19-8/h5-18H,2-4H2,1H3/t5?,6-,7+,8-,9?,10?,11?,12+/m0/s1.
What are the key properties of (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol?
(2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol has a molecular weight of 277.32 g/mol, XLogP of -2.46, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[2-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]ethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 134969782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).