(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol

C12H23NO8 — CID 44559208

IUPAC(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@@H]2CN[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO8/c1-4-7(15)10(18)11(19)12(20-4)21-6-2-13-5(3-14)8(16)9(6)17/h4-19H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12-/m0/s1
InChIKeyBOJKLBLBZWNQBZ-MVIFXYBVSA-N
MW309.32 g/mol
LogP-4.11
Rot. Bonds3

About (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 44559208) has the molecular formula C12H23NO8 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID44559208
Molecular FormulaC12H23NO8
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC Name(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](O[C@@H]2CN[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO8/c1-4-7(15)10(18)11(19)12(20-4)21-6-2-13-5(3-14)8(16)9(6)17/h4-19H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12-/m0/s1
InChIKeyBOJKLBLBZWNQBZ-MVIFXYBVSA-N
XLogP-4.11
TPSA151.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.32
LogP ≤ 5-4.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

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CID 439271
beta-D-Manp-(1->4)-beta-D-GlcpNAc
CID 70698368
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CID 439544
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
CID 457676
2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose
CID 656944
4-Trehalosamine
CID 198273
beta-D-Galp-(1->3)-beta-D-GlcpNAc
CID 10177989
2-(((2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-(((2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-YL)oxy)-2-(hydroxymethyl)oxan-3-YL)oxy)-6-methyloxane-3,4,5-triol, (2S,3R,4S,5S,6R)-
CID 9846130
lacto-N-biose I
CID 5288905
Sorbistins
CID 173742
Lacto-N-biose
CID 440994
beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine
CID 9800166

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 44559208) is (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](O[C@@H]2CN[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is BOJKLBLBZWNQBZ-MVIFXYBVSA-N. The full InChI is InChI=1S/C12H23NO8/c1-4-7(15)10(18)11(19)12(20-4)21-6-2-13-5(3-14)8(16)9(6)17/h4-19H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10+,11+,12-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 309.32 g/mol, XLogP of -4.11, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 44559208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).