7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one

C12H10O4 — CID 5079136

IUPAC7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
SMILESCC(=O)C12OC1C(=O)c1ccccc1C2O
InChIInChI=1S/C12H10O4/c1-6(13)12-10(15)8-5-3-2-4-7(8)9(14)11(12)16-12/h2-5,10-11,15H,1H3
InChIKeyOHSZXHVSCISPPX-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.64
Rot. Bonds1

About 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one

7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one (PubChem CID 5079136) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
PubChem CID5079136
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one
SMILESCC(=O)C12OC1C(=O)c1ccccc1C2O
InChIInChI=1S/C12H10O4/c1-6(13)12-10(15)8-5-3-2-4-7(8)9(14)11(12)16-12/h2-5,10-11,15H,1H3
InChIKeyOHSZXHVSCISPPX-UHFFFAOYSA-N
XLogP0.64
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
The IUPAC name of 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one (CID 5079136) is 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
The canonical SMILES for 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one is CC(=O)C12OC1C(=O)c1ccccc1C2O.
What is the InChIKey of 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
The InChIKey is OHSZXHVSCISPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-6(13)12-10(15)8-5-3-2-4-7(8)9(14)11(12)16-12/h2-5,10-11,15H,1H3.
What are the key properties of 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one?
7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one has a molecular weight of 218.21 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-acetyl-7-hydroxy-1a,7-dihydronaphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 5079136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).