dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate

C16H20O6 — CID 102317556

IUPACdimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)[C@@H](OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6/c1-10-5-7-12(8-6-10)15(22-11(2)17)13(16(19)21-4)9-14(18)20-3/h5-8,13,15H,9H2,1-4H3/t13-,15+/m1/s1
InChIKeyWZMPIUJLDRTMJX-HIFRSBDPSA-N
MW308.33 g/mol
LogP1.95
Rot. Bonds6

About dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate

dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate (PubChem CID 102317556) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate
PubChem CID102317556
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namedimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)[C@@H](OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O6/c1-10-5-7-12(8-6-10)15(22-11(2)17)13(16(19)21-4)9-14(18)20-3/h5-8,13,15H,9H2,1-4H3/t13-,15+/m1/s1
InChIKeyWZMPIUJLDRTMJX-HIFRSBDPSA-N
XLogP1.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
methyl 3-acetyloxy-3-(4-bromophenyl)propanoate
CID 42605282
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
CID 64615416

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate?
The IUPAC name of dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate (CID 102317556) is dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate.
What is the SMILES notation for dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate?
The canonical SMILES for dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate is COC(=O)C[C@@H](C(=O)OC)[C@@H](OC(C)=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate?
The InChIKey is WZMPIUJLDRTMJX-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H20O6/c1-10-5-7-12(8-6-10)15(22-11(2)17)13(16(19)21-4)9-14(18)20-3/h5-8,13,15H,9H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate?
dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate is sourced from PubChem (CID 102317556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).