1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione

C18H12O4 — CID 90667526

IUPAC1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(=O)c1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C18H12O4/c1-10(19)11-6-8-12(9-7-11)18-16(21)14-5-3-2-4-13(14)15(20)17(18)22-18/h2-9,17H,1H3
InChIKeyFUHNSNQJAOVDNA-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.56
Rot. Bonds2

About 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione

1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 90667526) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID90667526
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC(=O)c1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C18H12O4/c1-10(19)11-6-8-12(9-7-11)18-16(21)14-5-3-2-4-13(14)15(20)17(18)22-18/h2-9,17H,1H3
InChIKeyFUHNSNQJAOVDNA-UHFFFAOYSA-N
XLogP2.56
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 90667526) is 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is CC(=O)c1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is FUHNSNQJAOVDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O4/c1-10(19)11-6-8-12(9-7-11)18-16(21)14-5-3-2-4-13(14)15(20)17(18)22-18/h2-9,17H,1H3.
What are the key properties of 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 292.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-(4-acetylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 90667526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).