3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

C11H8O3 — CID 121222541

IUPAC3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESCc1cccc2c1C(=O)C1OC1C2=O
InChIInChI=1S/C11H8O3/c1-5-3-2-4-6-7(5)9(13)11-10(14-11)8(6)12/h2-4,10-11H,1H3
InChIKeyNDBUGIXCMJWKNN-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.14
Rot. Bonds

About 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 121222541) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
PubChem CID121222541
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESCc1cccc2c1C(=O)C1OC1C2=O
InChIInChI=1S/C11H8O3/c1-5-3-2-4-6-7(5)9(13)11-10(14-11)8(6)12/h2-4,10-11H,1H3
InChIKeyNDBUGIXCMJWKNN-UHFFFAOYSA-N
XLogP1.14
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.14
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 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione (CID 121222541) is 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione is Cc1cccc2c1C(=O)C1OC1C2=O.
What is the InChIKey of 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is NDBUGIXCMJWKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-5-3-2-4-6-7(5)9(13)11-10(14-11)8(6)12/h2-4,10-11H,1H3.
What are the key properties of 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 188.18 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 121222541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).