1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate

C21H28O6 — CID 101091968

IUPAC1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
SMILESCOC(=O)CCC(=O)C[C@](Cc1ccccc1)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O6/c1-15(22)21(19(25)27-20(2,3)4,13-16-9-7-6-8-10-16)14-17(23)11-12-18(24)26-5/h6-10H,11-14H2,1-5H3/t21-/m1/s1
InChIKeyLAYFCOHWPXKAIS-OAQYLSRUSA-N
MW376.45 g/mol
LogP3.06
Rot. Bonds9

About 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate

1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate (PubChem CID 101091968) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
PubChem CID101091968
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
SMILESCOC(=O)CCC(=O)C[C@](Cc1ccccc1)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H28O6/c1-15(22)21(19(25)27-20(2,3)4,13-16-9-7-6-8-10-16)14-17(23)11-12-18(24)26-5/h6-10H,11-14H2,1-5H3/t21-/m1/s1
InChIKeyLAYFCOHWPXKAIS-OAQYLSRUSA-N
XLogP3.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
methyl 4-benzyl-4,6,6-trimethylheptanoate
CID 134916317
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
methyl 4-oxo-5-phenylselanylpentanoate
CID 13004959
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate (CID 101091968) is 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate is COC(=O)CCC(=O)C[C@](Cc1ccccc1)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate?
The InChIKey is LAYFCOHWPXKAIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28O6/c1-15(22)21(19(25)27-20(2,3)4,13-16-9-7-6-8-10-16)14-17(23)11-12-18(24)26-5/h6-10H,11-14H2,1-5H3/t21-/m1/s1.
What are the key properties of 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate?
1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate has a molecular weight of 376.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate is sourced from PubChem (CID 101091968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).