[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate

C18H13BrO6 — CID 10982355

IUPAC[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(CBr)ccc3oc2c1
InChIInChI=1S/C18H13BrO6/c1-9(20)23-12-6-15(24-10(2)21)17-16(7-12)25-14-4-3-11(8-19)5-13(14)18(17)22/h3-7H,8H2,1-2H3
InChIKeyUDQBIGMNFAOFKI-UHFFFAOYSA-N
MW405.20 g/mol
LogP3.69
Rot. Bonds3

About [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate

[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate (PubChem CID 10982355) has the molecular formula C18H13BrO6 and a molecular weight of 405.20 g/mol. Its IUPAC name is [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
PubChem CID10982355
Molecular FormulaC18H13BrO6
Molecular Weight405.20 g/mol
Exact Mass403.99
IUPAC Name[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(CBr)ccc3oc2c1
InChIInChI=1S/C18H13BrO6/c1-9(20)23-12-6-15(24-10(2)21)17-16(7-12)25-14-4-3-11(8-19)5-13(14)18(17)22/h3-7H,8H2,1-2H3
InChIKeyUDQBIGMNFAOFKI-UHFFFAOYSA-N
XLogP3.69
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] 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 [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate?
The IUPAC name of [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate (CID 10982355) is [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(CBr)ccc3oc2c1.
What is the InChIKey of [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate?
The InChIKey is UDQBIGMNFAOFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO6/c1-9(20)23-12-6-15(24-10(2)21)17-16(7-12)25-14-4-3-11(8-19)5-13(14)18(17)22/h3-7H,8H2,1-2H3.
What are the key properties of [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate?
[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate has a molecular weight of 405.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate is sourced from PubChem (CID 10982355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).