[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate

C22H18O8 — CID 71476532

IUPAC[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(C2(OC(C)=O)C(=O)c3ccccc3C2=O)c1OC(C)=O
InChIInChI=1S/C22H18O8/c1-11-9-17(19(29-13(3)24)18(10-11)28-12(2)23)22(30-14(4)25)20(26)15-7-5-6-8-16(15)21(22)27/h5-10H,1-4H3
InChIKeyFGQKDHKHOLREEV-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.68
Rot. Bonds4

About [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate

[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate (PubChem CID 71476532) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
PubChem CID71476532
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(C2(OC(C)=O)C(=O)c3ccccc3C2=O)c1OC(C)=O
InChIInChI=1S/C22H18O8/c1-11-9-17(19(29-13(3)24)18(10-11)28-12(2)23)22(30-14(4)25)20(26)15-7-5-6-8-16(15)21(22)27/h5-10H,1-4H3
InChIKeyFGQKDHKHOLREEV-UHFFFAOYSA-N
XLogP2.68
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
The IUPAC name of [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate (CID 71476532) is [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate is CC(=O)Oc1cc(C)cc(C2(OC(C)=O)C(=O)c3ccccc3C2=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
The InChIKey is FGQKDHKHOLREEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O8/c1-11-9-17(19(29-13(3)24)18(10-11)28-12(2)23)22(30-14(4)25)20(26)15-7-5-6-8-16(15)21(22)27/h5-10H,1-4H3.
What are the key properties of [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
[2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate has a molecular weight of 410.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(2-acetyloxy-1,3-dioxoinden-2-yl)-5-methylphenyl] acetate is sourced from PubChem (CID 71476532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).