[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate

C21H20O7 — CID 58332179

IUPAC[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)C[C@@H](OC=O)[C@H](OC=O)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O7/c1-14-3-7-16(8-4-14)18(24)11-19(26-12-22)21(27-13-23)28-20(25)17-9-5-15(2)6-10-17/h3-10,12-13,19,21H,11H2,1-2H3/t19-,21-/m1/s1
InChIKeyJVWXWKJWEOXYSA-TZIWHRDSSA-N
MW384.38 g/mol
LogP2.77
Rot. Bonds10

About [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate

[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate (PubChem CID 58332179) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate
PubChem CID58332179
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)C[C@@H](OC=O)[C@H](OC=O)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O7/c1-14-3-7-16(8-4-14)18(24)11-19(26-12-22)21(27-13-23)28-20(25)17-9-5-15(2)6-10-17/h3-10,12-13,19,21H,11H2,1-2H3/t19-,21-/m1/s1
InChIKeyJVWXWKJWEOXYSA-TZIWHRDSSA-N
XLogP2.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate with MolForge

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Related Compounds

3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
2-(4-methylbenzoyl)oxy-4-oxobutanoic acid
CID 151909277
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-chloropropyl 4-methylbenzoate
CID 101290044
[(2R,3R,4R)-3-hydroxy-4-methyl-2-(4-methylbenzoyl)oxy-5-oxo-4-phenylmethoxypentyl] 4-methylbenzoate
CID 11260363
2-oxoethyl 4-methylbenzoate
CID 58288903
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
[3-(dimethylamino)-1-formyloxy-3-oxo-2-phenylpropyl] benzoate
CID 177084934
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate?
The IUPAC name of [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate (CID 58332179) is [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate.
What is the SMILES notation for [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate?
The canonical SMILES for [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate is Cc1ccc(C(=O)C[C@@H](OC=O)[C@H](OC=O)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate?
The InChIKey is JVWXWKJWEOXYSA-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H20O7/c1-14-3-7-16(8-4-14)18(24)11-19(26-12-22)21(27-13-23)28-20(25)17-9-5-15(2)6-10-17/h3-10,12-13,19,21H,11H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate?
[(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate has a molecular weight of 384.38 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-diformyloxy-4-(4-methylphenyl)-4-oxobutyl] 4-methylbenzoate is sourced from PubChem (CID 58332179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).