[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate

C29H30O6 — CID 13064246

IUPAC[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1Cc1cc(C)cc(Cc2cc(C)ccc2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C29H30O6/c1-17-7-9-27(33-20(4)30)23(11-17)15-25-13-19(3)14-26(29(25)35-22(6)32)16-24-12-18(2)8-10-28(24)34-21(5)31/h7-14H,15-16H2,1-6H3
InChIKeyHELUPQBTPABLGD-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.57
Rot. Bonds7

About [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate

[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate (PubChem CID 13064246) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
PubChem CID13064246
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1Cc1cc(C)cc(Cc2cc(C)ccc2OC(C)=O)c1OC(C)=O
InChIInChI=1S/C29H30O6/c1-17-7-9-27(33-20(4)30)23(11-17)15-25-13-19(3)14-26(29(25)35-22(6)32)16-24-12-18(2)8-10-28(24)34-21(5)31/h7-14H,15-16H2,1-6H3
InChIKeyHELUPQBTPABLGD-UHFFFAOYSA-N
XLogP5.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate (CID 13064246) is [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1Cc1cc(C)cc(Cc2cc(C)ccc2OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate?
The InChIKey is HELUPQBTPABLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-17-7-9-27(33-20(4)30)23(11-17)15-25-13-19(3)14-26(29(25)35-22(6)32)16-24-12-18(2)8-10-28(24)34-21(5)31/h7-14H,15-16H2,1-6H3.
What are the key properties of [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate?
[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate has a molecular weight of 474.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate is sourced from PubChem (CID 13064246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).