(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol

C12H24O10 — CID 91516451

IUPAC(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol
SMILESCO.OCC1O[C@H](O[C@@H]2CO[C@@H](O)C(O)C2)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O9.CH4O/c12-2-6-7(14)8(15)9(16)11(20-6)19-4-1-5(13)10(17)18-3-4;1-2/h4-17H,1-3H2;2H,1H3/t4-,5?,6?,7-,8+,9?,10+,11-;/m0./s1
InChIKeyRADSEWITCNKPIN-QUACBJFUSA-N
MW328.31 g/mol
LogP-4.12
Rot. Bonds3

About (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol

(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol (PubChem CID 91516451) has the molecular formula C12H24O10 and a molecular weight of 328.31 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol.

Molecular Properties

Compound Name(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol
PubChem CID91516451
Molecular FormulaC12H24O10
Molecular Weight328.31 g/mol
Exact Mass328.14
IUPAC Name(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol
SMILESCO.OCC1O[C@H](O[C@@H]2CO[C@@H](O)C(O)C2)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O9.CH4O/c12-2-6-7(14)8(15)9(16)11(20-6)19-4-1-5(13)10(17)18-3-4;1-2/h4-17H,1-3H2;2H,1H3/t4-,5?,6?,7-,8+,9?,10+,11-;/m0./s1
InChIKeyRADSEWITCNKPIN-QUACBJFUSA-N
XLogP-4.12
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.31
LogP ≤ 5-4.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 162768130
(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
(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
(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
(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,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol
CID 153048501
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 25235749
ethanol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 68787195
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol?
The IUPAC name of (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol (CID 91516451) is (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol.
What is the SMILES notation for (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol?
The canonical SMILES for (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol is CO.OCC1O[C@H](O[C@@H]2CO[C@@H](O)C(O)C2)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol?
The InChIKey is RADSEWITCNKPIN-QUACBJFUSA-N. The full InChI is InChI=1S/C11H20O9.CH4O/c12-2-6-7(14)8(15)9(16)11(20-6)19-4-1-5(13)10(17)18-3-4;1-2/h4-17H,1-3H2;2H,1H3/t4-,5?,6?,7-,8+,9?,10+,11-;/m0./s1.
What are the key properties of (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol?
(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol has a molecular weight of 328.31 g/mol, XLogP of -4.12, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol is sourced from PubChem (CID 91516451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).