5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one

C22H20O2 — CID 91420850

IUPAC5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1C(O)C2C3C=CC(C3)C2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2/c23-20-18-14-11-12-15(13-14)19(18)22(21(20)24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14-15,18-20,23H,13H2
InChIKeyHGFJPQSTCZNGNI-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.35
Rot. Bonds2

About 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one

5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one (PubChem CID 91420850) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one.

Molecular Properties

Compound Name5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one
PubChem CID91420850
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one
SMILESO=C1C(O)C2C3C=CC(C3)C2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O2/c23-20-18-14-11-12-15(13-14)19(18)22(21(20)24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14-15,18-20,23H,13H2
InChIKeyHGFJPQSTCZNGNI-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 145990098
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CID 168285670
[(1R,3aS,6aR)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
CID 155545328
4-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]butanoic acid
CID 145980476
5-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]pentanoic acid
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7-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]heptanoic acid
CID 145990907
6-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]hexanoic acid
CID 145993909
(2R,5R,10S)-10-hydroxy-2-phenylspiro[4.5]decane-4,9-dione
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10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid
CID 162639685
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
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2-Hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentanone
CID 102142693
[(1S)-1-[(1S,2S,3aR,6aR)-2-hydroxy-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-yl]-3-phenylpropyl] 3-phenylpropanoate
CID 134916334

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one?
The IUPAC name of 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one (CID 91420850) is 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one.
What is the SMILES notation for 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one?
The canonical SMILES for 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one is O=C1C(O)C2C3C=CC(C3)C2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one?
The InChIKey is HGFJPQSTCZNGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c23-20-18-14-11-12-15(13-14)19(18)22(21(20)24,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14-15,18-20,23H,13H2.
What are the key properties of 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one?
5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one has a molecular weight of 316.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,3-diphenyltricyclo[5.2.1.02,6]dec-8-en-4-one is sourced from PubChem (CID 91420850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).