benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid

C52H56O11 — CID 159272455

IUPACbenzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)OCc1ccccc1.CC(=O)[C@H](C)Cc1ccccc1.C[C@@H](Cc1ccccc1)C(=O)O.O=C1CC(Cc2ccccc2)C(=O)O1.O=C1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/2C11H10O3.C11H14O.C10H12O2.C9H10O2/c2*12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8;1-9(10(2)12)8-11-6-4-3-5-7-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-8(10)11-7-9-5-3-2-4-6-9/h2*1-5,9H,6-7H2;3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12);2-6H,7H2,1H3/t9-;;9-;8-;/m1.10./s1
InChIKeyKXWQALLUQPLJSI-LBSWFIJKSA-N
MW857.01 g/mol
LogP8.79
Rot. Bonds12

About benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid

benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid (PubChem CID 159272455) has the molecular formula C52H56O11 and a molecular weight of 857.01 g/mol. Its IUPAC name is benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Namebenzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid
PubChem CID159272455
Molecular FormulaC52H56O11
Molecular Weight857.01 g/mol
Exact Mass856.38
IUPAC Namebenzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)OCc1ccccc1.CC(=O)[C@H](C)Cc1ccccc1.C[C@@H](Cc1ccccc1)C(=O)O.O=C1CC(Cc2ccccc2)C(=O)O1.O=C1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/2C11H10O3.C11H14O.C10H12O2.C9H10O2/c2*12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8;1-9(10(2)12)8-11-6-4-3-5-7-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-8(10)11-7-9-5-3-2-4-6-9/h2*1-5,9H,6-7H2;3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12);2-6H,7H2,1H3/t9-;;9-;8-;/m1.10./s1
InChIKeyKXWQALLUQPLJSI-LBSWFIJKSA-N
XLogP8.79
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.01
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid 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

benzyl acetate
CID 8785
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
benzyl acetate;(2S)-2-methylpent-4-ynoic acid
CID 123800812
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399
benzyl acetate;formonitrile
CID 175329925
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
2-amino-3-phenylpropanoic acid;1-(cyclopentylmethyl)-4-propan-2-ylbenzene
CID 145234074
methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 135006357
2-methyl-4-methylsulfanylbutanoic acid;2-methyl-5-oxo-5-phenylmethoxypentanoic acid;2-methyl-3-phenylpropanoic acid
CID 161484184

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid (CID 159272455) is benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid is CC(=O)OCc1ccccc1.CC(=O)[C@H](C)Cc1ccccc1.C[C@@H](Cc1ccccc1)C(=O)O.O=C1CC(Cc2ccccc2)C(=O)O1.O=C1C[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid?
The InChIKey is KXWQALLUQPLJSI-LBSWFIJKSA-N. The full InChI is InChI=1S/2C11H10O3.C11H14O.C10H12O2.C9H10O2/c2*12-10-7-9(11(13)14-10)6-8-4-2-1-3-5-8;1-9(10(2)12)8-11-6-4-3-5-7-11;1-8(10(11)12)7-9-5-3-2-4-6-9;1-8(10)11-7-9-5-3-2-4-6-9/h2*1-5,9H,6-7H2;3-7,9H,8H2,1-2H3;2-6,8H,7H2,1H3,(H,11,12);2-6H,7H2,1H3/t9-;;9-;8-;/m1.10./s1.
What are the key properties of benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid?
benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid has a molecular weight of 857.01 g/mol, XLogP of 8.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 159272455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).