methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate

C20H22O6 — CID 25151859

IUPACmethyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate
SMILESCOC(=O)Cc1c(C(C)=O)c(O)cc(O)c1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H22O6/c1-11(2)26-14-7-5-13(6-8-14)20-15(9-18(24)25-4)19(12(3)21)16(22)10-17(20)23/h5-8,10-11,22-23H,9H2,1-4H3
InChIKeyRMBLPLIBBJLCHL-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate

methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate (PubChem CID 25151859) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate
PubChem CID25151859
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate
SMILESCOC(=O)Cc1c(C(C)=O)c(O)cc(O)c1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H22O6/c1-11(2)26-14-7-5-13(6-8-14)20-15(9-18(24)25-4)19(12(3)21)16(22)10-17(20)23/h5-8,10-11,22-23H,9H2,1-4H3
InChIKeyRMBLPLIBBJLCHL-UHFFFAOYSA-N
XLogP3.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate (CID 25151859) is methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate is COC(=O)Cc1c(C(C)=O)c(O)cc(O)c1-c1ccc(OC(C)C)cc1.
What is the InChIKey of methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate?
The InChIKey is RMBLPLIBBJLCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-11(2)26-14-7-5-13(6-8-14)20-15(9-18(24)25-4)19(12(3)21)16(22)10-17(20)23/h5-8,10-11,22-23H,9H2,1-4H3.
What are the key properties of methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate?
methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate has a molecular weight of 358.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-acetyl-3,5-dihydroxy-6-(4-propan-2-yloxyphenyl)phenyl]acetate is sourced from PubChem (CID 25151859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).