(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione

C6H8O6 — CID 5461125

IUPAC(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione
SMILESO=C1O[C@H]([C@@H](O)CO)C(=O)[C@@H]1O
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1
InChIKeyPJBQWWHYTVYMLO-MDZRLIFHSA-N
MW176.12 g/mol
LogP-2.81
Rot. Bonds2

About (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione

(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione (PubChem CID 5461125) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione
PubChem CID5461125
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione
SMILESO=C1O[C@H]([C@@H](O)CO)C(=O)[C@@H]1O
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1
InChIKeyPJBQWWHYTVYMLO-MDZRLIFHSA-N
XLogP-2.81
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-2.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione (CID 5461125) is (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione is O=C1O[C@H]([C@@H](O)CO)C(=O)[C@@H]1O.
What is the InChIKey of (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione?
The InChIKey is PJBQWWHYTVYMLO-MDZRLIFHSA-N. The full InChI is InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,4-5,7-8,10H,1H2/t2-,4-,5+/m0/s1.
What are the key properties of (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione?
(3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione has a molecular weight of 176.12 g/mol, XLogP of -2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxyoxolane-2,4-dione is sourced from PubChem (CID 5461125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).