(7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate

C22H20O4 — CID 134981954

IUPAC(7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate
SMILESCC(=O)OC1=CC2=CC=C3C=C(OC(C)=O)C=C4C=CC(=C1)C2(C)C34C
InChIInChI=1S/C22H20O4/c1-13(23)25-19-9-15-5-7-17-11-20(26-14(2)24)12-18-8-6-16(10-19)21(15,3)22(17,18)4/h5-12H,1-4H3
InChIKeyKEUQEDQGDISGCS-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.21
Rot. Bonds2

About (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate

(7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate (PubChem CID 134981954) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate
PubChem CID134981954
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name(7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate
SMILESCC(=O)OC1=CC2=CC=C3C=C(OC(C)=O)C=C4C=CC(=C1)C2(C)C34C
InChIInChI=1S/C22H20O4/c1-13(23)25-19-9-15-5-7-17-11-20(26-14(2)24)12-18-8-6-16(10-19)21(15,3)22(17,18)4/h5-12H,1-4H3
InChIKeyKEUQEDQGDISGCS-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-acetyloxy-10b,10c-dimethylpyren-2-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 (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate?
The IUPAC name of (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate (CID 134981954) is (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate.
What is the SMILES notation for (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate?
The canonical SMILES for (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate is CC(=O)OC1=CC2=CC=C3C=C(OC(C)=O)C=C4C=CC(=C1)C2(C)C34C.
What is the InChIKey of (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate?
The InChIKey is KEUQEDQGDISGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-13(23)25-19-9-15-5-7-17-11-20(26-14(2)24)12-18-8-6-16(10-19)21(15,3)22(17,18)4/h5-12H,1-4H3.
What are the key properties of (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate?
(7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate has a molecular weight of 348.40 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-10b,10c-dimethylpyren-2-yl) acetate is sourced from PubChem (CID 134981954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).