(2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C14H26O11 — CID 50990442

IUPAC(2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(OC)[C@@H](O)C1OC[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O11/c1-21-13(22-2)10(20)12-11(5(16)4-23-12)25-14-9(19)8(18)7(17)6(3-15)24-14/h5-20H,3-4H2,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12?,14-/m0/s1
InChIKeyZIWAHEUMIYTNAM-TWGCGSSSSA-N
MW370.35 g/mol
LogP-4.09
Rot. Bonds7

About (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 50990442) has the molecular formula C14H26O11 and a molecular weight of 370.35 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID50990442
Molecular FormulaC14H26O11
Molecular Weight370.35 g/mol
Exact Mass370.15
IUPAC Name(2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC(OC)[C@@H](O)C1OC[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O11/c1-21-13(22-2)10(20)12-11(5(16)4-23-12)25-14-9(19)8(18)7(17)6(3-15)24-14/h5-20H,3-4H2,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12?,14-/m0/s1
InChIKeyZIWAHEUMIYTNAM-TWGCGSSSSA-N
XLogP-4.09
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.35
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,5S)-2-[(2R,5S)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971830
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 93234247
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 91862423
(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147761063
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 174643366
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177396852
(2S,3S,5S)-2-[(3R,4R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 121296396
(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24748939
(2R,5S)-2-[(3S,6R)-6-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147614951
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 50990442) is (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COC(OC)[C@@H](O)C1OC[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZIWAHEUMIYTNAM-TWGCGSSSSA-N. The full InChI is InChI=1S/C14H26O11/c1-21-13(22-2)10(20)12-11(5(16)4-23-12)25-14-9(19)8(18)7(17)6(3-15)24-14/h5-20H,3-4H2,1-2H3/t5-,6+,7-,8-,9+,10-,11+,12?,14-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 370.35 g/mol, XLogP of -4.09, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(3R,4S)-4-hydroxy-2-[(1S)-1-hydroxy-2,2-dimethoxyethyl]oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 50990442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).