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

C18H38O16 — CID 161484529

IUPAC(2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate
SMILESO.O.OCC1C[C@H](O)C(O)CO1.OCC1O[C@@H](O[C@H]2C(O)C[C@H](O)O[C@H]2CO)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10.C6H12O4.2H2O/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14;7-2-4-1-5(8)6(9)3-10-4;;/h4-19H,1-3H2;4-9H,1-3H2;2*1H2/t4?,5?,6-,7+,8+,9-,10?,11-,12-;4?,5-,6?;;/m00../s1
InChIKeyXDZDYAZBYNBWGF-ABRYEYKESA-N
MW510.49 g/mol
LogP-7.53
Rot. Bonds5

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

(2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate (PubChem CID 161484529) has the molecular formula C18H38O16 and a molecular weight of 510.49 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate.

Molecular Properties

Compound Name(2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate
PubChem CID161484529
Molecular FormulaC18H38O16
Molecular Weight510.49 g/mol
Exact Mass510.22
IUPAC Name(2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate
SMILESO.O.OCC1C[C@H](O)C(O)CO1.OCC1O[C@@H](O[C@H]2C(O)C[C@H](O)O[C@H]2CO)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O10.C6H12O4.2H2O/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14;7-2-4-1-5(8)6(9)3-10-4;;/h4-19H,1-3H2;4-9H,1-3H2;2*1H2/t4?,5?,6-,7+,8+,9-,10?,11-,12-;4?,5-,6?;;/m00../s1
InChIKeyXDZDYAZBYNBWGF-ABRYEYKESA-N
XLogP-7.53
TPSA302.22 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-7.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate with MolForge

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Related Compounds

(2R,6R)-7-(hydroxymethyl)-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxepane-2,3,5-triol
CID 153048501
(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
(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147761063
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,6S)-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631468
(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,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,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
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;hydrate
CID 126963630
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;trihydrate
CID 66669722
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-6-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59025262
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853111

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate?
The IUPAC name of (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate (CID 161484529) is (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate.
What is the SMILES notation for (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate?
The canonical SMILES for (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate is O.O.OCC1C[C@H](O)C(O)CO1.OCC1O[C@@H](O[C@H]2C(O)C[C@H](O)O[C@H]2CO)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate?
The InChIKey is XDZDYAZBYNBWGF-ABRYEYKESA-N. The full InChI is InChI=1S/C12H22O10.C6H12O4.2H2O/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14;7-2-4-1-5(8)6(9)3-10-4;;/h4-19H,1-3H2;4-9H,1-3H2;2*1H2/t4?,5?,6-,7+,8+,9-,10?,11-,12-;4?,5-,6?;;/m00../s1.
What are the key properties of (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate?
(2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate has a molecular weight of 510.49 g/mol, XLogP of -7.53, 5 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-[(2S,3S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(4S)-6-(hydroxymethyl)oxane-3,4-diol;dihydrate is sourced from PubChem (CID 161484529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).