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

C17H12O4 — CID 90667531

IUPAC1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCOc1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C17H12O4/c1-20-11-8-6-10(7-9-11)17-15(19)13-5-3-2-4-12(13)14(18)16(17)21-17/h2-9,16H,1H3
InChIKeyWNBYZRDRRKXIQD-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.37
Rot. Bonds2

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

1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 90667531) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID90667531
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCOc1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C17H12O4/c1-20-11-8-6-10(7-9-11)17-15(19)13-5-3-2-4-12(13)14(18)16(17)21-17/h2-9,16H,1H3
InChIKeyWNBYZRDRRKXIQD-UHFFFAOYSA-N
XLogP2.37
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.37
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-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 90667531) is 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is COc1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is WNBYZRDRRKXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c1-20-11-8-6-10(7-9-11)17-15(19)13-5-3-2-4-12(13)14(18)16(17)21-17/h2-9,16H,1H3.
What are the key properties of 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 280.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-(4-methoxyphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 90667531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).