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

C9H16O6 — CID 46222972

IUPAC1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-4(11)2-5-7(12)8(13)6(3-10)15-9(5)14/h5-10,12-14H,2-3H2,1H3/t5-,6-,7-,8-,9?/m1/s1
InChIKeyRHWBODVNAKLTPO-VARJHODCSA-N
MW220.22 g/mol
LogP-1.99
Rot. Bonds3

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

1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one (PubChem CID 46222972) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one
PubChem CID46222972
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O6/c1-4(11)2-5-7(12)8(13)6(3-10)15-9(5)14/h5-10,12-14H,2-3H2,1H3/t5-,6-,7-,8-,9?/m1/s1
InChIKeyRHWBODVNAKLTPO-VARJHODCSA-N
XLogP-1.99
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 ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one?
The IUPAC name of 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one (CID 46222972) is 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one is CC(=O)C[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one?
The InChIKey is RHWBODVNAKLTPO-VARJHODCSA-N. The full InChI is InChI=1S/C9H16O6/c1-4(11)2-5-7(12)8(13)6(3-10)15-9(5)14/h5-10,12-14H,2-3H2,1H3/t5-,6-,7-,8-,9?/m1/s1.
What are the key properties of 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one?
1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one has a molecular weight of 220.22 g/mol, XLogP of -1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propan-2-one is sourced from PubChem (CID 46222972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).