1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one

C9H16O6 — CID 23651530

IUPAC1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-4(11)2-5-7(12)9(14)8(13)6(3-10)15-5/h5-10,12-14H,2-3H2,1H3/t5-,6+,7-,8-,9+/m0/s1
InChIKeyXMNOVTHWCLGVID-QKAWAISNSA-N
MW220.22 g/mol
LogP-2.19
Rot. Bonds3

About 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one

1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one (PubChem CID 23651530) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
PubChem CID23651530
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-4(11)2-5-7(12)9(14)8(13)6(3-10)15-5/h5-10,12-14H,2-3H2,1H3/t5-,6+,7-,8-,9+/m0/s1
InChIKeyXMNOVTHWCLGVID-QKAWAISNSA-N
XLogP-2.19
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-2.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one (CID 23651530) is 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one is CC(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
The InChIKey is XMNOVTHWCLGVID-QKAWAISNSA-N. The full InChI is InChI=1S/C9H16O6/c1-4(11)2-5-7(12)9(14)8(13)6(3-10)15-5/h5-10,12-14H,2-3H2,1H3/t5-,6+,7-,8-,9+/m0/s1.
What are the key properties of 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one?
1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one has a molecular weight of 220.22 g/mol, XLogP of -2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propan-2-one is sourced from PubChem (CID 23651530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).