(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione

C9H12O8 — CID 22878497

IUPAC(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione
SMILESO=C1CC(=O)[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C1=O
InChIInChI=1S/C9H12O8/c10-2-4(12)6(14)8(16)9(17)5(13)1-3(11)7(9)15/h4,6,8,10,12,14,16-17H,1-2H2/t4-,6-,8+,9+/m1/s1
InChIKeyZWTLPAHBOKNNQS-VFGPBYPCSA-N
MW248.19 g/mol
LogP-4.10
Rot. Bonds4

About (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione

(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione (PubChem CID 22878497) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione
PubChem CID22878497
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione
SMILESO=C1CC(=O)[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C1=O
InChIInChI=1S/C9H12O8/c10-2-4(12)6(14)8(16)9(17)5(13)1-3(11)7(9)15/h4,6,8,10,12,14,16-17H,1-2H2/t4-,6-,8+,9+/m1/s1
InChIKeyZWTLPAHBOKNNQS-VFGPBYPCSA-N
XLogP-4.10
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-4.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione 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 (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione?
The IUPAC name of (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione (CID 22878497) is (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione.
What is the SMILES notation for (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione?
The canonical SMILES for (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione is O=C1CC(=O)[C@@](O)([C@@H](O)[C@H](O)[C@H](O)CO)C1=O.
What is the InChIKey of (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione?
The InChIKey is ZWTLPAHBOKNNQS-VFGPBYPCSA-N. The full InChI is InChI=1S/C9H12O8/c10-2-4(12)6(14)8(16)9(17)5(13)1-3(11)7(9)15/h4,6,8,10,12,14,16-17H,1-2H2/t4-,6-,8+,9+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione?
(3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione has a molecular weight of 248.19 g/mol, XLogP of -4.10, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]cyclopentane-1,2,4-trione is sourced from PubChem (CID 22878497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).