(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol

C12H20O10 — CID 70916892

IUPAC(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOCC1O[C@@H](O)C(O)C(O[C@H]2OC3COC(C2O)[C@@H]3O)[C@H]1O
InChIInChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3?,4?,5-,6+,7?,8?,9?,10?,11+,12+/m0/s1
InChIKeyJWMBOBQNPBCYER-ZZIVJHBFSA-N
MW324.28 g/mol
LogP-4.35
Rot. Bonds3

About (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol

(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 70916892) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID70916892
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOCC1O[C@@H](O)C(O)C(O[C@H]2OC3COC(C2O)[C@@H]3O)[C@H]1O
InChIInChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3?,4?,5-,6+,7?,8?,9?,10?,11+,12+/m0/s1
InChIKeyJWMBOBQNPBCYER-ZZIVJHBFSA-N
XLogP-4.35
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 5-4.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 163164444
[(2R,3S,4R,5R,6S)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
CID 91848491
[(2R,3S,4R,5R,6R)-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4S,5S,6R)-4-[[(1R,3R,4R,5S,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 124511111
6-(hydroxymethyl)-4-[[4-(hydroxymethyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
CID 162962433
(3R,4S,5S,6R)-6-(hydroxymethyl)-4-[[(1S,3S,4S,5R,8R)-4-methoxy-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxane-2,3,5-triol
CID 91847568
(2R,3R,4S,5S,6R)-2-[[(1R,3R,4R,5R,8R)-3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91846041
(3R,4R,5S,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 156619561
(3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 68977357
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 162946795
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 52939789
[(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 91848710
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol
CID 91851492

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol (CID 70916892) is (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol is OCC1O[C@@H](O)C(O)C(O[C@H]2OC3COC(C2O)[C@@H]3O)[C@H]1O.
What is the InChIKey of (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is JWMBOBQNPBCYER-ZZIVJHBFSA-N. The full InChI is InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3?,4?,5-,6+,7?,8?,9?,10?,11+,12+/m0/s1.
What are the key properties of (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
(2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 324.28 g/mol, XLogP of -4.35, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[[(3R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 70916892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).