3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione

C11H8O4 — CID 71348507

IUPAC3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC12OC1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3
InChIKeyXYOABSOIKCDDDO-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.93
Rot. Bonds

About 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione

3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione (PubChem CID 71348507) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
PubChem CID71348507
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione
SMILESCC12OC1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3
InChIKeyXYOABSOIKCDDDO-UHFFFAOYSA-N
XLogP0.93
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione (CID 71348507) is 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione is CC12OC1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is XYOABSOIKCDDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3.
What are the key properties of 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione?
3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 204.18 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 71348507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).