3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate

C21H20O6 — CID 123598367

IUPAC3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate
SMILESC=CCc1cc(C(=O)OC)cc(C(=O)OCc2ccccc2)c1OC(C)=O
InChIInChI=1S/C21H20O6/c1-4-8-16-11-17(20(23)25-3)12-18(19(16)27-14(2)22)21(24)26-13-15-9-6-5-7-10-15/h4-7,9-12H,1,8,13H2,2-3H3
InChIKeyMKZQWLWUHKMBOT-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.48
Rot. Bonds7

About 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate

3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate (PubChem CID 123598367) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate
PubChem CID123598367
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate
SMILESC=CCc1cc(C(=O)OC)cc(C(=O)OCc2ccccc2)c1OC(C)=O
InChIInChI=1S/C21H20O6/c1-4-8-16-11-17(20(23)25-3)12-18(19(16)27-14(2)22)21(24)26-13-15-9-6-5-7-10-15/h4-7,9-12H,1,8,13H2,2-3H3
InChIKeyMKZQWLWUHKMBOT-UHFFFAOYSA-N
XLogP3.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123966288
3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 123907791
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 3-acetyloxybenzoate
CID 11334719
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
CID 70119660
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
methyl 5-ethenyl-3-hydroxy-2-phenylmethoxybenzoate
CID 118992954
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate (CID 123598367) is 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate is C=CCc1cc(C(=O)OC)cc(C(=O)OCc2ccccc2)c1OC(C)=O.
What is the InChIKey of 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
The InChIKey is MKZQWLWUHKMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-4-8-16-11-17(20(23)25-3)12-18(19(16)27-14(2)22)21(24)26-13-15-9-6-5-7-10-15/h4-7,9-12H,1,8,13H2,2-3H3.
What are the key properties of 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 123598367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).