3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate

C18H18O4 — CID 129391005

IUPAC3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
SMILESCOC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O4/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)22-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m1/s1
InChIKeyMKPLRKCCHGOCON-MRXNPFEDSA-N
MW298.34 g/mol
LogP2.76
Rot. Bonds6

About 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate (PubChem CID 129391005) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
PubChem CID129391005
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
SMILESCOC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O4/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)22-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m1/s1
InChIKeyMKPLRKCCHGOCON-MRXNPFEDSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-3-oxobutanoate
CID 10679785
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate
CID 15631241
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate
CID 66603910
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate (CID 129391005) is 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate is COC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate?
The InChIKey is MKPLRKCCHGOCON-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-17(19)16(12-14-8-4-2-5-9-14)18(20)22-13-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate?
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate has a molecular weight of 298.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate is sourced from PubChem (CID 129391005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).