6-Acetyloxy-3-methoxy-11,12-dihydro-benzopyrene - CAS 1797227-23-6
Catalog: |
BB061218 |
Product Name: |
6-Acetyloxy-3-methoxy-11,12-dihydro-benzopyrene |
CAS: |
1797227-23-6 |
Synonyms: |
6-Acetyloxy-3-methoxy-11,12-dihydro-benzo[a]pyrene |
IUPAC Name: | (3-methoxy-11,12-dihydrobenzo[b]pyren-6-yl) acetate |
Description: | Benzopyrene (B205800) derivative. |
Molecular Weight: | 342.39 |
Molecular Formula: | C23H18O3 |
Canonical SMILES: | CC(=O)OC1=C2C=CC3=C(C=CC4=C3C2=C(CC4)C5=CC=CC=C51)OC |
InChI: | InChI=1S/C23H18O3/c1-13(24)26-23-17-6-4-3-5-15(17)16-9-7-14-8-12-20(25-2)18-10-11-19(23)22(16)21(14)18/h3-6,8,10-12H,7,9H2,1-2H3 |
InChI Key: | OTDRHXVWRASEGQ-UHFFFAOYSA-N |
Complexity: | 546 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 342.125594432 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 342.125594432 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 35.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.7 |
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