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

C12H22O10 — CID 147761063

IUPAC(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@H](O[C@@H]2C(CO)OCC(O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2/t4?,5?,6?,7?,8-,9?,10?,11-,12-/m1/s1
InChIKeyHEBVRGOICSSBQA-DEETZGKOSA-N
MW326.30 g/mol
LogP-4.72
Rot. Bonds4

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

(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 147761063) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID147761063
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1O[C@H](O[C@@H]2C(CO)OCC(O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2/t4?,5?,6?,7?,8-,9?,10?,11-,12-/m1/s1
InChIKeyHEBVRGOICSSBQA-DEETZGKOSA-N
XLogP-4.72
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77473377
(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,5S,6R)-2-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 173055882
(3S,4R,6S)-5-amino-6-[(3S,4R,6R)-6-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;methanol
CID 160791218
2-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 177339487
(2S,5R)-2-[(3S,6R)-6-[[(2R)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160943943
(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
(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
N-[2-[2-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 123549031

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 147761063) is (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1O[C@H](O[C@@H]2C(CO)OCC(O)C2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HEBVRGOICSSBQA-DEETZGKOSA-N. The full InChI is InChI=1S/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/h4-19H,1-3H2/t4?,5?,6?,7?,8-,9?,10?,11-,12-/m1/s1.
What are the key properties of (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 326.30 g/mol, XLogP of -4.72, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 147761063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).