1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one

C22H20O3 — CID 3087208

IUPAC1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one
SMILESCC(C)(C)C(=O)C1=C2c3ccccc3-c3ccccc3C2(O)CC1=O
InChIInChI=1S/C22H20O3/c1-21(2,3)20(24)18-17(23)12-22(25)16-11-7-6-9-14(16)13-8-4-5-10-15(13)19(18)22/h4-11,25H,12H2,1-3H3
InChIKeyJURABNDMRREYSO-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.90
Rot. Bonds1

About 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one

1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one (PubChem CID 3087208) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one
PubChem CID3087208
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one
SMILESCC(C)(C)C(=O)C1=C2c3ccccc3-c3ccccc3C2(O)CC1=O
InChIInChI=1S/C22H20O3/c1-21(2,3)20(24)18-17(23)12-22(25)16-11-7-6-9-14(16)13-8-4-5-10-15(13)19(18)22/h4-11,25H,12H2,1-3H3
InChIKeyJURABNDMRREYSO-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one (CID 3087208) is 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one is CC(C)(C)C(=O)C1=C2c3ccccc3-c3ccccc3C2(O)CC1=O.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one?
The InChIKey is JURABNDMRREYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-21(2,3)20(24)18-17(23)12-22(25)16-11-7-6-9-14(16)13-8-4-5-10-15(13)19(18)22/h4-11,25H,12H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one?
1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one has a molecular weight of 332.40 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-3a-hydroxy-3H-cyclopenta[l]phenanthren-2-one is sourced from PubChem (CID 3087208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).