2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one

C7H12O6 — CID 54264879

IUPAC2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
SMILESCC(O)C(=O)[C@H]1OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O6/c1-2(8)3(9)6-4(10)5(11)7(12)13-6/h2,4-8,10-12H,1H3/t2?,4-,5-,6-,7?/m1/s1
InChIKeyRGBIZTQFSAGEJC-PBWFRMRFSA-N
MW192.17 g/mol
LogP-2.62
Rot. Bonds2

About 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one

2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one (PubChem CID 54264879) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
PubChem CID54264879
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
SMILESCC(O)C(=O)[C@H]1OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O6/c1-2(8)3(9)6-4(10)5(11)7(12)13-6/h2,4-8,10-12H,1H3/t2?,4-,5-,6-,7?/m1/s1
InChIKeyRGBIZTQFSAGEJC-PBWFRMRFSA-N
XLogP-2.62
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-dehydro-D-glucose
CID 439803
L-sorbosone furanose form
CID 25203461
GlyTouCan:G82169VM
CID 446683
2-dehydro-D-glucopyranose
CID 5459834
2-dehydro-D-galactopyranose
CID 12305989
Beta-D-Threo-Hexo-2,4-Diulo-2,5-Furanose
CID 44602370
alpha-D-3-Ketogluco-1,4-furanose
CID 101139752
3-Deoxy-galactosone
CID 3513658
D-Araf(b1-1?)keto-Fru
CID 5460149
Glucofuranuronic acid
CID 11063290
(2S,3S,4R)-3,4,5-trihydroxyoxolane-2-carboxylic acid
CID 11412568
Xylofuranuronic acid
CID 12306951

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one (CID 54264879) is 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one is CC(O)C(=O)[C@H]1OC(O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
The InChIKey is RGBIZTQFSAGEJC-PBWFRMRFSA-N. The full InChI is InChI=1S/C7H12O6/c1-2(8)3(9)6-4(10)5(11)7(12)13-6/h2,4-8,10-12H,1H3/t2?,4-,5-,6-,7?/m1/s1.
What are the key properties of 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one has a molecular weight of 192.17 g/mol, XLogP of -2.62, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one is sourced from PubChem (CID 54264879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).