(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate

C6H10O8 — CID 90117374

IUPAC(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate
SMILESO.O.O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O
InChIInChI=1S/C6H6O6.2H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2,5,7-8H,1H2;2*1H2/t2-,5+;;/m0../s1
InChIKeyPHSSIASEQDCRDM-PQYRJTSOSA-N
MW210.14 g/mol
LogP-4.25
Rot. Bonds2

About (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate

(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate (PubChem CID 90117374) has the molecular formula C6H10O8 and a molecular weight of 210.14 g/mol. Its IUPAC name is (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate.

Molecular Properties

Compound Name(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate
PubChem CID90117374
Molecular FormulaC6H10O8
Molecular Weight210.14 g/mol
Exact Mass210.04
IUPAC Name(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate
SMILESO.O.O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O
InChIInChI=1S/C6H6O6.2H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2,5,7-8H,1H2;2*1H2/t2-,5+;;/m0../s1
InChIKeyPHSSIASEQDCRDM-PQYRJTSOSA-N
XLogP-4.25
TPSA163.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 5-4.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate?
The IUPAC name of (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate (CID 90117374) is (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate.
What is the SMILES notation for (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate?
The canonical SMILES for (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate is O.O.O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O.
What is the InChIKey of (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate?
The InChIKey is PHSSIASEQDCRDM-PQYRJTSOSA-N. The full InChI is InChI=1S/C6H6O6.2H2O/c7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2,5,7-8H,1H2;2*1H2/t2-,5+;;/m0../s1.
What are the key properties of (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate?
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate has a molecular weight of 210.14 g/mol, XLogP of -4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate is sourced from PubChem (CID 90117374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).