(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione

C14H16O4 — CID 132529759

IUPAC(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
SMILESCC(=O)[C@H](C)[C@@H](C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-8(10(3)15)9(2)14(16)11-4-5-12-13(6-11)18-7-17-12/h4-6,8-9H,7H2,1-3H3/t8-,9-/m1/s1
InChIKeyXLEWJDFMQHPVRO-RKDXNWHRSA-N
MW248.28 g/mol
LogP2.46
Rot. Bonds4

About (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione

(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione (PubChem CID 132529759) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
PubChem CID132529759
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
SMILESCC(=O)[C@H](C)[C@@H](C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O4/c1-8(10(3)15)9(2)14(16)11-4-5-12-13(6-11)18-7-17-12/h4-6,8-9H,7H2,1-3H3/t8-,9-/m1/s1
InChIKeyXLEWJDFMQHPVRO-RKDXNWHRSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-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

1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one
CID 14583727
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
CID 174080879
CID 174080879
CID 174080937
CID 174080937
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione?
The IUPAC name of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione (CID 132529759) is (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione.
What is the SMILES notation for (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione?
The canonical SMILES for (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione is CC(=O)[C@H](C)[C@@H](C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione?
The InChIKey is XLEWJDFMQHPVRO-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(10(3)15)9(2)14(16)11-4-5-12-13(6-11)18-7-17-12/h4-6,8-9H,7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione?
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione has a molecular weight of 248.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione is sourced from PubChem (CID 132529759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).