methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate

C16H20O7 — CID 11209526

IUPACmethyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(OC(C)=O)c(COC[C@@H](C)C(=O)OC)c1
InChIInChI=1S/C16H20O7/c1-10(15(18)20-3)8-22-9-13-7-12(16(19)21-4)5-6-14(13)23-11(2)17/h5-7,10H,8-9H2,1-4H3/t10-/m1/s1
InChIKeySQSSOANNOXUNCY-SNVBAGLBSA-N
MW324.33 g/mol
LogP1.72
Rot. Bonds7

About methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate

methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate (PubChem CID 11209526) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate
PubChem CID11209526
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Namemethyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(OC(C)=O)c(COC[C@@H](C)C(=O)OC)c1
InChIInChI=1S/C16H20O7/c1-10(15(18)20-3)8-22-9-13-7-12(16(19)21-4)5-6-14(13)23-11(2)17/h5-7,10H,8-9H2,1-4H3/t10-/m1/s1
InChIKeySQSSOANNOXUNCY-SNVBAGLBSA-N
XLogP1.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
CID 11278311
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
CID 154084815
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
CID 131373330
1-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]ethanone
CID 103284445
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
CID 129312469
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635
methyl 3-acetyloxybenzoate
CID 577969

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate?
The IUPAC name of methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate (CID 11209526) is methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate?
The canonical SMILES for methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate is COC(=O)c1ccc(OC(C)=O)c(COC[C@@H](C)C(=O)OC)c1.
What is the InChIKey of methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate?
The InChIKey is SQSSOANNOXUNCY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20O7/c1-10(15(18)20-3)8-22-9-13-7-12(16(19)21-4)5-6-14(13)23-11(2)17/h5-7,10H,8-9H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate?
methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate is sourced from PubChem (CID 11209526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).