9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one

C22H16O2 — CID 134887884

IUPAC9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one
SMILESCC1=C2c3cccc4cccc(c34)C2(O)C(c2ccccc2)C1=O
InChIInChI=1S/C22H16O2/c1-13-19-16-11-5-9-14-10-6-12-17(18(14)16)22(19,24)20(21(13)23)15-7-3-2-4-8-15/h2-12,20,24H,1H3
InChIKeyMQTWFOGNLJTDCH-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.18
Rot. Bonds1

About 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one

9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one (PubChem CID 134887884) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one.

Molecular Properties

Compound Name9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one
PubChem CID134887884
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one
SMILESCC1=C2c3cccc4cccc(c34)C2(O)C(c2ccccc2)C1=O
InChIInChI=1S/C22H16O2/c1-13-19-16-11-5-9-14-10-6-12-17(18(14)16)22(19,24)20(21(13)23)15-7-3-2-4-8-15/h2-12,20,24H,1H3
InChIKeyMQTWFOGNLJTDCH-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one?
The IUPAC name of 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one (CID 134887884) is 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one.
What is the SMILES notation for 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one?
The canonical SMILES for 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one is CC1=C2c3cccc4cccc(c34)C2(O)C(c2ccccc2)C1=O.
What is the InChIKey of 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one?
The InChIKey is MQTWFOGNLJTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2/c1-13-19-16-11-5-9-14-10-6-12-17(18(14)16)22(19,24)20(21(13)23)15-7-3-2-4-8-15/h2-12,20,24H,1H3.
What are the key properties of 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one?
9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one has a molecular weight of 312.37 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one is sourced from PubChem (CID 134887884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).