1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione

C15H18O3 — CID 123255231

IUPAC1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione
SMILESCCC(CC)C12OC1C(=O)C1=C(CC=CC1)C2=O
InChIInChI=1S/C15H18O3/c1-3-9(4-2)15-13(17)11-8-6-5-7-10(11)12(16)14(15)18-15/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyPYKCLHCWMJOXQY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.36
Rot. Bonds3

About 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione

1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 123255231) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID123255231
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione
SMILESCCC(CC)C12OC1C(=O)C1=C(CC=CC1)C2=O
InChIInChI=1S/C15H18O3/c1-3-9(4-2)15-13(17)11-8-6-5-7-10(11)12(16)14(15)18-15/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyPYKCLHCWMJOXQY-UHFFFAOYSA-N
XLogP2.36
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.36
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-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione (CID 123255231) is 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione is CCC(CC)C12OC1C(=O)C1=C(CC=CC1)C2=O.
What is the InChIKey of 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is PYKCLHCWMJOXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-9(4-2)15-13(17)11-8-6-5-7-10(11)12(16)14(15)18-15/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione?
1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 246.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-pentan-3-yl-6,7a-dihydro-3H-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 123255231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).