2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid

C15H27NO10 — CID 101228688

IUPAC2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](O)[C@H](C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H27NO10/c17-3-7-12(22)5(1-10(19)20)11(21)6(16-7)2-8-13(23)15(25)14(24)9(4-18)26-8/h5-9,11-18,21-25H,1-4H2,(H,19,20)/t5-,6+,7-,8-,9-,11-,12-,13-,14-,15-/m1/s1
InChIKeyARAOLLJZOGSEKJ-LNDDUEQVSA-N
MW381.38 g/mol
LogP-4.64
Rot. Bonds6

About 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid

2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 101228688) has the molecular formula C15H27NO10 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID101228688
Molecular FormulaC15H27NO10
Molecular Weight381.38 g/mol
Exact Mass381.16
IUPAC Name2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1[C@@H](O)[C@H](C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N[C@H](CO)[C@@H]1O
InChIInChI=1S/C15H27NO10/c17-3-7-12(22)5(1-10(19)20)11(21)6(16-7)2-8-13(23)15(25)14(24)9(4-18)26-8/h5-9,11-18,21-25H,1-4H2,(H,19,20)/t5-,6+,7-,8-,9-,11-,12-,13-,14-,15-/m1/s1
InChIKeyARAOLLJZOGSEKJ-LNDDUEQVSA-N
XLogP-4.64
TPSA200.17 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.38
LogP ≤ 5-4.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

(2R,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidine-3,4,5-triol
CID 11461899
3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopropanoic acid
CID 134163555
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(2R,5R)-6-[2-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]ethyl]oxane-2,3,4,5-tetrol
CID 134853723
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2R,3S,4S,5S,6R)-2-[(2R,3R,5R,6R)-3,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10089530
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
(2S,4R,5S)-6-(hydroxymethyl)-5-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxane-2,3,4-triol
CID 155627540

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid (CID 101228688) is 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1[C@@H](O)[C@H](C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N[C@H](CO)[C@@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is ARAOLLJZOGSEKJ-LNDDUEQVSA-N. The full InChI is InChI=1S/C15H27NO10/c17-3-7-12(22)5(1-10(19)20)11(21)6(16-7)2-8-13(23)15(25)14(24)9(4-18)26-8/h5-9,11-18,21-25H,1-4H2,(H,19,20)/t5-,6+,7-,8-,9-,11-,12-,13-,14-,15-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid?
2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 381.38 g/mol, XLogP of -4.64, 6 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 101228688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).