(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione

C13H12O6 — CID 98107543

IUPAC(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2COC(=O)C2=O)cc1OC
InChIInChI=1S/C13H12O6/c1-17-9-4-3-7(5-10(9)18-2)11(14)8-6-19-13(16)12(8)15/h3-5,8H,6H2,1-2H3/t8-/m0/s1
InChIKeyANKNPLFVOPOROF-QMMMGPOBSA-N
MW264.23 g/mol
LogP0.63
Rot. Bonds4

About (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione

(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione (PubChem CID 98107543) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
PubChem CID98107543
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2COC(=O)C2=O)cc1OC
InChIInChI=1S/C13H12O6/c1-17-9-4-3-7(5-10(9)18-2)11(14)8-6-19-13(16)12(8)15/h3-5,8H,6H2,1-2H3/t8-/m0/s1
InChIKeyANKNPLFVOPOROF-QMMMGPOBSA-N
XLogP0.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxybenzoyl)oxetan-2-one
CID 117059900
2,3-dihydro-1-benzothiophen-3-yl-(3,4-dimethoxyphenyl)methanone
CID 105094308
3,4-dimethoxy-N-[(3S)-2-oxooxolan-3-yl]benzamide
CID 90061740
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(3,4-dimethoxyphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572555
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
(3,4-dimethoxyphenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592106
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione?
The IUPAC name of (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione (CID 98107543) is (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione.
What is the SMILES notation for (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione?
The canonical SMILES for (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione is COc1ccc(C(=O)[C@@H]2COC(=O)C2=O)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione?
The InChIKey is ANKNPLFVOPOROF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12O6/c1-17-9-4-3-7(5-10(9)18-2)11(14)8-6-19-13(16)12(8)15/h3-5,8H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione?
(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione has a molecular weight of 264.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione is sourced from PubChem (CID 98107543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).