3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one

C21H20O3 — CID 6923032

IUPAC3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
SMILESCCCC(=O)C[C@H](C1=C(O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H20O3/c1-2-8-15(22)13-18(14-9-4-3-5-10-14)19-20(23)16-11-6-7-12-17(16)21(19)24/h3-7,9-12,18,23H,2,8,13H2,1H3/t18-/m0/s1
InChIKeyZPTMWLSKXNAIAM-SFHVURJKSA-N
MW320.39 g/mol
LogP4.70
Rot. Bonds6

About 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one

3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one (PubChem CID 6923032) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
PubChem CID6923032
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one
SMILESCCCC(=O)C[C@H](C1=C(O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H20O3/c1-2-8-15(22)13-18(14-9-4-3-5-10-14)19-20(23)16-11-6-7-12-17(16)21(19)24/h3-7,9-12,18,23H,2,8,13H2,1H3/t18-/m0/s1
InChIKeyZPTMWLSKXNAIAM-SFHVURJKSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Related Compounds

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1-(2-hydroxyphenyl)-2-methylheptan-4-one
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2-(4-hydroxyphenyl)heptan-4-one
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3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one (CID 6923032) is 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one is CCCC(=O)C[C@H](C1=C(O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one?
The InChIKey is ZPTMWLSKXNAIAM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20O3/c1-2-8-15(22)13-18(14-9-4-3-5-10-14)19-20(23)16-11-6-7-12-17(16)21(19)24/h3-7,9-12,18,23H,2,8,13H2,1H3/t18-/m0/s1.
What are the key properties of 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one?
3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one has a molecular weight of 320.39 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(1S)-3-oxo-1-phenylhexyl]inden-1-one is sourced from PubChem (CID 6923032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).