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

C24H24O4 — CID 134982931

IUPAC(7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate
SMILESCCC12C3=CC=C4C=C(OC(C)=O)C=C(C=CC1=CC(OC(C)=O)=C3)C42CC
InChIInChI=1S/C24H24O4/c1-5-23-17-7-9-19-13-22(28-16(4)26)14-20(24(19,23)6-2)10-8-18(23)12-21(11-17)27-15(3)25/h7-14H,5-6H2,1-4H3
InChIKeyKRFVLLLBOLVNNB-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.99
Rot. Bonds4

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

(7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate (PubChem CID 134982931) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate
PubChem CID134982931
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name(7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate
SMILESCCC12C3=CC=C4C=C(OC(C)=O)C=C(C=CC1=CC(OC(C)=O)=C3)C42CC
InChIInChI=1S/C24H24O4/c1-5-23-17-7-9-19-13-22(28-16(4)26)14-20(24(19,23)6-2)10-8-18(23)12-21(11-17)27-15(3)25/h7-14H,5-6H2,1-4H3
InChIKeyKRFVLLLBOLVNNB-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate?
The IUPAC name of (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate (CID 134982931) is (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate.
What is the SMILES notation for (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate?
The canonical SMILES for (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate is CCC12C3=CC=C4C=C(OC(C)=O)C=C(C=CC1=CC(OC(C)=O)=C3)C42CC.
What is the InChIKey of (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate?
The InChIKey is KRFVLLLBOLVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-5-23-17-7-9-19-13-22(28-16(4)26)14-20(24(19,23)6-2)10-8-18(23)12-21(11-17)27-15(3)25/h7-14H,5-6H2,1-4H3.
What are the key properties of (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate?
(7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate has a molecular weight of 376.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-10b,10c-diethylpyren-2-yl) acetate is sourced from PubChem (CID 134982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).