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

C16H18O3 — CID 88944462

IUPAC7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=C(C)C12OC1(C)C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C16H18O3/c1-9(2)10(3)16-14(18)12-8-6-5-7-11(12)13(17)15(16,4)19-16/h5-8,11-12H,1-4H3
InChIKeyFSZPSDFLEVAQNW-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.38
Rot. Bonds1

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

7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 88944462) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
PubChem CID88944462
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESCC(C)=C(C)C12OC1(C)C(=O)C1C=CC=CC1C2=O
InChIInChI=1S/C16H18O3/c1-9(2)10(3)16-14(18)12-8-6-5-7-11(12)13(17)15(16,4)19-16/h5-8,11-12H,1-4H3
InChIKeyFSZPSDFLEVAQNW-UHFFFAOYSA-N
XLogP2.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.38
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 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione (CID 88944462) is 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione is CC(C)=C(C)C12OC1(C)C(=O)C1C=CC=CC1C2=O.
What is the InChIKey of 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is FSZPSDFLEVAQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-9(2)10(3)16-14(18)12-8-6-5-7-11(12)13(17)15(16,4)19-16/h5-8,11-12H,1-4H3.
What are the key properties of 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 258.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1a-(3-methylbut-2-en-2-yl)-2a,6a-dihydronaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 88944462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).