(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one

C13H16O2 — CID 156831064

IUPAC(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one
SMILESCc1ccc(C[C@H]2COC(=O)C2)cc1C
InChIInChI=1S/C13H16O2/c1-9-3-4-11(5-10(9)2)6-12-7-13(14)15-8-12/h3-5,12H,6-8H2,1-2H3/t12-/m1/s1
InChIKeyYJTFYGAKYVESHA-GFCCVEGCSA-N
MW204.27 g/mol
LogP2.41
Rot. Bonds2

About (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one

(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one (PubChem CID 156831064) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one
PubChem CID156831064
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one
SMILESCc1ccc(C[C@H]2COC(=O)C2)cc1C
InChIInChI=1S/C13H16O2/c1-9-3-4-11(5-10(9)2)6-12-7-13(14)15-8-12/h3-5,12H,6-8H2,1-2H3/t12-/m1/s1
InChIKeyYJTFYGAKYVESHA-GFCCVEGCSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-ethoxy-4-methoxyphenyl)methyl]oxolan-2-one
CID 78118083
(4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 10966911
(3R,5S)-5-(3,4-dimethylphenyl)-3-[(3,4-dimethylphenyl)methyl]oxan-2-one
CID 59103663
2-[(3,4-dimethylphenyl)methyl]cyclobutan-1-amine
CID 81015021
(4S)-4-(fluoromethyl)oxolan-2-one;sulfane
CID 158550515
3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82480494
3-[(3,4-dimethylphenyl)methyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 110457840
3-[(3,4-dimethylphenyl)methyl]azepan-2-one
CID 113440321
5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3061688
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302
4-(cyclopropylmethyl)-2-methylaniline
CID 131504223
4-[(2-bromocyclopentyl)methyl]-1,2-dimethylbenzene
CID 63471978

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one?
The IUPAC name of (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one (CID 156831064) is (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one?
The canonical SMILES for (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one is Cc1ccc(C[C@H]2COC(=O)C2)cc1C.
What is the InChIKey of (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one?
The InChIKey is YJTFYGAKYVESHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-3-4-11(5-10(9)2)6-12-7-13(14)15-8-12/h3-5,12H,6-8H2,1-2H3/t12-/m1/s1.
What are the key properties of (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one?
(4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3,4-dimethylphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 156831064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).