(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C11H18O9 — CID 25162920

IUPAC(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H18O9/c1-4(13)7-5(14)2-11(19,10(17)18)20-9(7)8(16)6(15)3-12/h5-9,12,14-16,19H,2-3H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKeyXBPHQASFDKGYPZ-PFQGKNLYSA-N
MW294.26 g/mol
LogP-3.17
Rot. Bonds5

About (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 25162920) has the molecular formula C11H18O9 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID25162920
Molecular FormulaC11H18O9
Molecular Weight294.26 g/mol
Exact Mass294.10
IUPAC Name(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H18O9/c1-4(13)7-5(14)2-11(19,10(17)18)20-9(7)8(16)6(15)3-12/h5-9,12,14-16,19H,2-3H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11-/m0/s1
InChIKeyXBPHQASFDKGYPZ-PFQGKNLYSA-N
XLogP-3.17
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.26
LogP ≤ 5-3.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 25162920) is (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is XBPHQASFDKGYPZ-PFQGKNLYSA-N. The full InChI is InChI=1S/C11H18O9/c1-4(13)7-5(14)2-11(19,10(17)18)20-9(7)8(16)6(15)3-12/h5-9,12,14-16,19H,2-3H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of -3.17, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 25162920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).