(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate

C19H18O5 — CID 25110627

IUPAC(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate
SMILESCC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2
InChIInChI=1S/C19H18O5/c1-11(20)22-17-14-8-6-5-7-13(14)16-15(18(17)23-12(2)21)9-10-19(3,4)24-16/h5-10H,1-4H3
InChIKeyLQOTXCCXLOWTHY-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.87
Rot. Bonds2

About (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate

(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate (PubChem CID 25110627) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate
PubChem CID25110627
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate
SMILESCC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2
InChIInChI=1S/C19H18O5/c1-11(20)22-17-14-8-6-5-7-13(14)16-15(18(17)23-12(2)21)9-10-19(3,4)24-16/h5-10H,1-4H3
InChIKeyLQOTXCCXLOWTHY-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-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 (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate?
The IUPAC name of (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate (CID 25110627) is (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate.
What is the SMILES notation for (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate?
The canonical SMILES for (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate is CC(=O)Oc1c2c(c3ccccc3c1OC(C)=O)OC(C)(C)C=C2.
What is the InChIKey of (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate?
The InChIKey is LQOTXCCXLOWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-11(20)22-17-14-8-6-5-7-13(14)16-15(18(17)23-12(2)21)9-10-19(3,4)24-16/h5-10H,1-4H3.
What are the key properties of (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate?
(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate has a molecular weight of 326.35 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl) acetate is sourced from PubChem (CID 25110627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).