(5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione

C9H14O7 — CID 22887272

IUPAC(5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione
SMILESC[C@]1([C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)C(=O)O1
InChIInChI=1S/C9H14O7/c1-9(2-4(11)8(15)16-9)7(14)6(13)5(12)3-10/h5-7,10,12-14H,2-3H2,1H3/t5-,6-,7+,9-/m1/s1
InChIKeyLLNGEHACCVFIFD-JAGXHNFQSA-N
MW234.20 g/mol
LogP-2.66
Rot. Bonds4

About (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione

(5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione (PubChem CID 22887272) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione
PubChem CID22887272
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione
SMILESC[C@]1([C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)C(=O)O1
InChIInChI=1S/C9H14O7/c1-9(2-4(11)8(15)16-9)7(14)6(13)5(12)3-10/h5-7,10,12-14H,2-3H2,1H3/t5-,6-,7+,9-/m1/s1
InChIKeyLLNGEHACCVFIFD-JAGXHNFQSA-N
XLogP-2.66
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione?
The IUPAC name of (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione (CID 22887272) is (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione.
What is the SMILES notation for (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione?
The canonical SMILES for (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione is C[C@]1([C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)C(=O)O1.
What is the InChIKey of (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione?
The InChIKey is LLNGEHACCVFIFD-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H14O7/c1-9(2-4(11)8(15)16-9)7(14)6(13)5(12)3-10/h5-7,10,12-14H,2-3H2,1H3/t5-,6-,7+,9-/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione?
(5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione has a molecular weight of 234.20 g/mol, XLogP of -2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]oxolane-2,3-dione is sourced from PubChem (CID 22887272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).