(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

C12H22O10 — CID 163050257

IUPAC(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
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10/c1-19-12-10(7(16)5(3-14)21-12)22-11-9(18)8(17)6(15)4(2-13)20-11/h4-18H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11-,12-/m0/s1
InChIKeyXHLVBMKIYVATBA-CASKNLOSSA-N
MW326.30 g/mol
LogP-4.10
Rot. Bonds5

About (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

(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 (PubChem CID 163050257) has the molecular formula C12H22O10 and a molecular weight of 326.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163050257
Molecular FormulaC12H22O10
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name(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
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10/c1-19-12-10(7(16)5(3-14)21-12)22-11-9(18)8(17)6(15)4(2-13)20-11/h4-18H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11-,12-/m0/s1
InChIKeyXHLVBMKIYVATBA-CASKNLOSSA-N
XLogP-4.10
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.30
LogP ≤ 5-4.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2S,4R,5S)-2-[(2R,3S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89449179
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098104
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101270710
(2R,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59360925
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378
(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124789581
(2S,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 93233211
(2R,3S,4S,5S,6R)-2-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102602594
(2S,4S,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158464643
(2R,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69030583
(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;hydrate
CID 139060370

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@H](CO)[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,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?
The InChIKey is XHLVBMKIYVATBA-CASKNLOSSA-N. The full InChI is InChI=1S/C12H22O10/c1-19-12-10(7(16)5(3-14)21-12)22-11-9(18)8(17)6(15)4(2-13)20-11/h4-18H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 326.30 g/mol, XLogP of -4.10, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163050257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).