(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

C13H26O11 — CID 139060370

About (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

(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 (PubChem CID 139060370) has the molecular formula C13H26O11 and a molecular weight of 358.34 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 139060370
• Molecular Formula: C13H26O11
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.15
• IUPAC Name: (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
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.O
• InChI: InChI=1S/C13H24O10.H2O/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2;/h4-19H,3H2,1-2H3;1H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-;/m0./s1
• InChIKey: ZAJIWKIJPRFKTH-WCRRPGKOSA-N
• XLogP: -4.54
• TPSA: 189.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.34
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.O.

What is the InChIKey of (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?

The InChIKey is ZAJIWKIJPRFKTH-WCRRPGKOSA-N. The full InChI is InChI=1S/C13H24O10.H2O/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2;/h4-19H,3H2,1-2H3;1H2/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 358.34 g/mol, XLogP of -4.54, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 139060370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).