1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione

C15H16O3 — CID 89244448

IUPAC1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESCC=C(C)C12OC1(C)C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C15H16O3/c1-4-9(2)15-13(17)11-8-6-5-7-10(11)12(16)14(15,3)18-15/h4-8,10-11H,1-3H3
InChIKeyKOXKMVHBPCJPIV-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.99
Rot. Bonds1

About 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione

1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 89244448) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
PubChem CID89244448
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESCC=C(C)C12OC1(C)C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C15H16O3/c1-4-9(2)15-13(17)11-8-6-5-7-10(11)12(16)14(15,3)18-15/h4-8,10-11H,1-3H3
InChIKeyKOXKMVHBPCJPIV-UHFFFAOYSA-N
XLogP1.99
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione (CID 89244448) is 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione is CC=C(C)C12OC1(C)C(=O)C1C=CC=CC1C2=O.
What is the InChIKey of 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is KOXKMVHBPCJPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-4-9(2)15-13(17)11-8-6-5-7-10(11)12(16)14(15,3)18-15/h4-8,10-11H,1-3H3.
What are the key properties of 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 244.29 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-but-2-en-2-yl-7a-methyl-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 89244448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).