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

C17H12O3 — CID 90667528

IUPAC1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCc1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)17-15(19)13-5-3-2-4-12(13)14(18)16(17)20-17/h2-9,16H,1H3
InChIKeyGTSTZTCARCRXIA-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds1

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

1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 90667528) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID90667528
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCc1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)17-15(19)13-5-3-2-4-12(13)14(18)16(17)20-17/h2-9,16H,1H3
InChIKeyGTSTZTCARCRXIA-UHFFFAOYSA-N
XLogP2.67
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione (CID 90667528) is 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is Cc1ccc(C23OC2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is GTSTZTCARCRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)17-15(19)13-5-3-2-4-12(13)14(18)16(17)20-17/h2-9,16H,1H3.
What are the key properties of 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione?
1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 264.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-(4-methylphenyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 90667528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).