5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C12H16O5 — CID 15277204

IUPAC5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2C=C[C@@H](CO)C2)C(=O)O1
InChIInChI=1S/C12H16O5/c1-12(2)16-10(14)9(11(15)17-12)8-4-3-7(5-8)6-13/h3-4,7-9,13H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPJDOMZXCGOXETQ-SFYZADRCSA-N
MW240.25 g/mol
LogP0.62
Rot. Bonds2

About 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 15277204) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID15277204
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2C=C[C@@H](CO)C2)C(=O)O1
InChIInChI=1S/C12H16O5/c1-12(2)16-10(14)9(11(15)17-12)8-4-3-7(5-8)6-13/h3-4,7-9,13H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyPJDOMZXCGOXETQ-SFYZADRCSA-N
XLogP0.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 135084382
5-Cyclopent-2-en-1-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 72789723
5-Cyclopent-2-en-1-yl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 72789723
(7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 57238327
5-(6-Hydroxyhex-4-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 140211197
5-(6-Hydroxyhex-4-enyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 140211197
(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid
CID 10448243
5-[(1R)-cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11138357
5-[(1R)-cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11138357
5-[(1S)-cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11298759
diethyl 2-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanedioate
CID 15277202

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 15277204) is 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@H]2C=C[C@@H](CO)C2)C(=O)O1.
What is the InChIKey of 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is PJDOMZXCGOXETQ-SFYZADRCSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2)16-10(14)9(11(15)17-12)8-4-3-7(5-8)6-13/h3-4,7-9,13H,5-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 240.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 15277204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).