(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione

C12H18O11 — CID 54372095

IUPAC(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione
SMILESO=C1O[C@H]([C@H](CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C1O
InChIInChI=1S/C12H18O11/c13-1-3-5(15)6(16)9(19)12(21-3)22-4(2-14)10-7(17)8(18)11(20)23-10/h3-6,8-10,12-16,18-19H,1-2H2/t3-,4+,5-,6+,8?,9-,10-,12-/m1/s1
InChIKeyUTXVELYGNUEVJA-JPAXYNKBSA-N
MW338.27 g/mol
LogP-4.98
Rot. Bonds5

About (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione

(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione (PubChem CID 54372095) has the molecular formula C12H18O11 and a molecular weight of 338.27 g/mol. Its IUPAC name is (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione
PubChem CID54372095
Molecular FormulaC12H18O11
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione
SMILESO=C1O[C@H]([C@H](CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C1O
InChIInChI=1S/C12H18O11/c13-1-3-5(15)6(16)9(19)12(21-3)22-4(2-14)10-7(17)8(18)11(20)23-10/h3-6,8-10,12-16,18-19H,1-2H2/t3-,4+,5-,6+,8?,9-,10-,12-/m1/s1
InChIKeyUTXVELYGNUEVJA-JPAXYNKBSA-N
XLogP-4.98
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500338.27
LogP ≤ 5-4.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
2-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163532338
[3-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dihydrogen phosphate
CID 3384528
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488

Frequently Asked Questions

What is the IUPAC name of (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione?
The IUPAC name of (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione (CID 54372095) is (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione.
What is the SMILES notation for (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione?
The canonical SMILES for (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione is O=C1O[C@H]([C@H](CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C1O.
What is the InChIKey of (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione?
The InChIKey is UTXVELYGNUEVJA-JPAXYNKBSA-N. The full InChI is InChI=1S/C12H18O11/c13-1-3-5(15)6(16)9(19)12(21-3)22-4(2-14)10-7(17)8(18)11(20)23-10/h3-6,8-10,12-16,18-19H,1-2H2/t3-,4+,5-,6+,8?,9-,10-,12-/m1/s1.
What are the key properties of (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione?
(5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione has a molecular weight of 338.27 g/mol, XLogP of -4.98, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-hydroxy-5-[(1S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]oxolane-2,4-dione is sourced from PubChem (CID 54372095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).