(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one

C18H16O4 — CID 53243739

IUPAC(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one
SMILESCc1ccc([C@@H]2OC(=O)O[C@H]2C(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H16O4/c1-11-8-9-14(10-12(11)2)16-17(22-18(20)21-16)15(19)13-6-4-3-5-7-13/h3-10,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyNZRKKWJBTYNYRQ-IRXDYDNUSA-N
MW296.32 g/mol
LogP3.76
Rot. Bonds3

About (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one

(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one (PubChem CID 53243739) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one
PubChem CID53243739
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one
SMILESCc1ccc([C@@H]2OC(=O)O[C@H]2C(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H16O4/c1-11-8-9-14(10-12(11)2)16-17(22-18(20)21-16)15(19)13-6-4-3-5-7-13/h3-10,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyNZRKKWJBTYNYRQ-IRXDYDNUSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one?
The IUPAC name of (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one (CID 53243739) is (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one.
What is the SMILES notation for (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one?
The canonical SMILES for (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one is Cc1ccc([C@@H]2OC(=O)O[C@H]2C(=O)c2ccccc2)cc1C.
What is the InChIKey of (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one?
The InChIKey is NZRKKWJBTYNYRQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H16O4/c1-11-8-9-14(10-12(11)2)16-17(22-18(20)21-16)15(19)13-6-4-3-5-7-13/h3-10,16-17H,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one?
(4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-benzoyl-5-(3,4-dimethylphenyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 53243739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).