methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate

C15H18O7 — CID 11278311

IUPACmethyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(OC(C)=O)c(CO[C@H](C)C(=O)OC)c1
InChIInChI=1S/C15H18O7/c1-9(14(17)19-3)21-8-12-7-11(15(18)20-4)5-6-13(12)22-10(2)16/h5-7,9H,8H2,1-4H3/t9-/m1/s1
InChIKeyIRSCGWNEENTDFT-SECBINFHSA-N
MW310.30 g/mol
LogP1.48
Rot. Bonds6

About methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate

methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate (PubChem CID 11278311) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
PubChem CID11278311
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namemethyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(OC(C)=O)c(CO[C@H](C)C(=O)OC)c1
InChIInChI=1S/C15H18O7/c1-9(14(17)19-3)21-8-12-7-11(15(18)20-4)5-6-13(12)22-10(2)16/h5-7,9H,8H2,1-4H3/t9-/m1/s1
InChIKeyIRSCGWNEENTDFT-SECBINFHSA-N
XLogP1.48
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.48
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)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 4-acetyloxy-3-[[(2R)-3-methoxy-2-methyl-3-oxopropoxy]methyl]benzoate
CID 11209526
methyl 4-(bromomethyl)-3-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 11695635
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
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
CID 129312469
methyl 3-acetyloxybenzoate
CID 577969
methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
CID 2900157
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
CID 131373330
methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
CID 58376242

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate (CID 11278311) is methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate is COC(=O)c1ccc(OC(C)=O)c(CO[C@H](C)C(=O)OC)c1.
What is the InChIKey of methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate?
The InChIKey is IRSCGWNEENTDFT-SECBINFHSA-N. The full InChI is InChI=1S/C15H18O7/c1-9(14(17)19-3)21-8-12-7-11(15(18)20-4)5-6-13(12)22-10(2)16/h5-7,9H,8H2,1-4H3/t9-/m1/s1.
What are the key properties of methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate?
methyl 4-acetyloxy-3-[[(2R)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate has a molecular weight of 310.30 g/mol, XLogP of 1.48, 6 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)-1-methoxy-1-oxopropan-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 11278311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).