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

C12H20O10 — CID 71273713

IUPAC(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](O[C@@H]2C3COC2C(O)[C@H](O)O3)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2/t3?,4?,5-,6-,7?,8?,9+,10?,11+,12-/m0/s1
InChIKeyPJZDEFWGKUGLDC-PERFSUQHSA-N
MW324.28 g/mol
LogP-4.35
Rot. Bonds3

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

(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71273713) has the molecular formula C12H20O10 and a molecular weight of 324.28 g/mol. Its IUPAC name is (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71273713
Molecular FormulaC12H20O10
Molecular Weight324.28 g/mol
Exact Mass324.11
IUPAC Name(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@@H](O[C@@H]2C3COC2C(O)[C@H](O)O3)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2/t3?,4?,5-,6-,7?,8?,9+,10?,11+,12-/m0/s1
InChIKeyPJZDEFWGKUGLDC-PERFSUQHSA-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 (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(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
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
(3S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 147292670
(2S,3R,4S,5S,6S)-2-[[(1S,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98455119
(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
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(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
(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-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 172641780
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-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 102423090
[(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,5S)-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 156587389
6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 4623424

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71273713) is (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@@H](O[C@@H]2C3COC2C(O)[C@H](O)O3)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PJZDEFWGKUGLDC-PERFSUQHSA-N. The full InChI is InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2/t3?,4?,5-,6-,7?,8?,9+,10?,11+,12-/m0/s1.
What are the key properties of (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-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 (2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71273713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).