3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione

C14H10O3 — CID 562291

IUPAC3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione
SMILESO=C1C=CC2(O)C(c3ccccc3)=CC(=O)C12
InChIInChI=1S/C14H10O3/c15-11-6-7-14(17)10(8-12(16)13(11)14)9-4-2-1-3-5-9/h1-8,13,17H
InChIKeyRVHOTBVJHAPVCM-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.14
Rot. Bonds1

About 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione

3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione (PubChem CID 562291) has the molecular formula C14H10O3 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione.

Molecular Properties

Compound Name3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione
PubChem CID562291
Molecular FormulaC14H10O3
Molecular Weight226.23 g/mol
Exact Mass226.06
IUPAC Name3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione
SMILESO=C1C=CC2(O)C(c3ccccc3)=CC(=O)C12
InChIInChI=1S/C14H10O3/c15-11-6-7-14(17)10(8-12(16)13(11)14)9-4-2-1-3-5-9/h1-8,13,17H
InChIKeyRVHOTBVJHAPVCM-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione?
The IUPAC name of 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione (CID 562291) is 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione.
What is the SMILES notation for 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione?
The canonical SMILES for 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione is O=C1C=CC2(O)C(c3ccccc3)=CC(=O)C12.
What is the InChIKey of 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione?
The InChIKey is RVHOTBVJHAPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3/c15-11-6-7-14(17)10(8-12(16)13(11)14)9-4-2-1-3-5-9/h1-8,13,17H.
What are the key properties of 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione?
3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione has a molecular weight of 226.23 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-hydroxy-3-phenyl-6aH-pentalene-1,6-dione is sourced from PubChem (CID 562291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).