methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate

C27H34O8 — CID 163010687

IUPACmethyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate
SMILESCOC(=O)c1c(Oc2c(CC(C)=O)cc(C)cc2OC)ccc([C@@H](CC(C)C)OC(C)=O)c1OC
InChIInChI=1S/C27H34O8/c1-15(2)11-22(34-18(5)29)20-9-10-21(24(26(20)32-7)27(30)33-8)35-25-19(14-17(4)28)12-16(3)13-23(25)31-6/h9-10,12-13,15,22H,11,14H2,1-8H3/t22-/m1/s1
InChIKeyQUXOZKORLWHTBV-JOCHJYFZSA-N
MW486.56 g/mol
LogP5.37
Rot. Bonds11

About methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate

methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate (PubChem CID 163010687) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate
PubChem CID163010687
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Namemethyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate
SMILESCOC(=O)c1c(Oc2c(CC(C)=O)cc(C)cc2OC)ccc([C@@H](CC(C)C)OC(C)=O)c1OC
InChIInChI=1S/C27H34O8/c1-15(2)11-22(34-18(5)29)20-9-10-21(24(26(20)32-7)27(30)33-8)35-25-19(14-17(4)28)12-16(3)13-23(25)31-6/h9-10,12-13,15,22H,11,14H2,1-8H3/t22-/m1/s1
InChIKeyQUXOZKORLWHTBV-JOCHJYFZSA-N
XLogP5.37
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate 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 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate?
The IUPAC name of methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate (CID 163010687) is methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate.
What is the SMILES notation for methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate?
The canonical SMILES for methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate is COC(=O)c1c(Oc2c(CC(C)=O)cc(C)cc2OC)ccc([C@@H](CC(C)C)OC(C)=O)c1OC.
What is the InChIKey of methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate?
The InChIKey is QUXOZKORLWHTBV-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34O8/c1-15(2)11-22(34-18(5)29)20-9-10-21(24(26(20)32-7)27(30)33-8)35-25-19(14-17(4)28)12-16(3)13-23(25)31-6/h9-10,12-13,15,22H,11,14H2,1-8H3/t22-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate?
methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate has a molecular weight of 486.56 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-acetyloxy-3-methylbutyl]-2-methoxy-6-[2-methoxy-4-methyl-6-(2-oxopropyl)phenoxy]benzoate is sourced from PubChem (CID 163010687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).