1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone

C7H12O5 — CID 143417401

IUPAC1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5/c1-3(8)7-6(11)4(9)2-5(10)12-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyNDFKOCJPZHFMQV-MVIOUDGNSA-N
MW176.17 g/mol
LogP-1.60
Rot. Bonds1

About 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone

1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone (PubChem CID 143417401) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone
PubChem CID143417401
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5/c1-3(8)7-6(11)4(9)2-5(10)12-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1
InChIKeyNDFKOCJPZHFMQV-MVIOUDGNSA-N
XLogP-1.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone (CID 143417401) is 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone is CC(=O)[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone?
The InChIKey is NDFKOCJPZHFMQV-MVIOUDGNSA-N. The full InChI is InChI=1S/C7H12O5/c1-3(8)7-6(11)4(9)2-5(10)12-7/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone?
1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone has a molecular weight of 176.17 g/mol, XLogP of -1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]ethanone is sourced from PubChem (CID 143417401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).