(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one

C22H22O2 — CID 134959833

IUPAC(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one
SMILESCc1cccc(C2=C(c3ccccc3)C[C@]3(C)C(=O)CC[C@]23O)c1
InChIInChI=1S/C22H22O2/c1-15-7-6-10-17(13-15)20-18(16-8-4-3-5-9-16)14-21(2)19(23)11-12-22(20,21)24/h3-10,13,24H,11-12,14H2,1-2H3/t21-,22+/m1/s1
InChIKeyCAPMQTOQTQLZGO-YADHBBJMSA-N
MW318.42 g/mol
LogP4.41
Rot. Bonds2

About (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one

(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one (PubChem CID 134959833) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one
PubChem CID134959833
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one
SMILESCc1cccc(C2=C(c3ccccc3)C[C@]3(C)C(=O)CC[C@]23O)c1
InChIInChI=1S/C22H22O2/c1-15-7-6-10-17(13-15)20-18(16-8-4-3-5-9-16)14-21(2)19(23)11-12-22(20,21)24/h3-10,13,24H,11-12,14H2,1-2H3/t21-,22+/m1/s1
InChIKeyCAPMQTOQTQLZGO-YADHBBJMSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxy-1,6-diphenylheptan-4-one
CID 42613276
5-Hydroxy-1,5-diphenylhexan-3-one
CID 46888754
(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134983069
(3aS,6aS)-4-(3-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134993452
2-Butanone, 4-hydroxy-4,4-diphenyl-
CID 11977003
4-Hydroxy-3,4-di-p-tolyl-2-cyclopenten-1-one
CID 129839452
4-Hydroxy-2-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 57422037
4-Hydroxy-3,4-diphenyl-2-propylcyclopent-2-en-1-one
CID 129745360
4-Hydroxy-2-(1-methyl-ethyl)-3,4-diphenylcyclopent-2-en-1-one
CID 129746161
2-Ethyl-4-hydroxy-3,4-diphenylcyclopent-2-en-1-one
CID 129746215
5-Hydroxy-5,5-diphenylpentan-2-one
CID 10777335

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one (CID 134959833) is (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one is Cc1cccc(C2=C(c3ccccc3)C[C@]3(C)C(=O)CC[C@]23O)c1.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one?
The InChIKey is CAPMQTOQTQLZGO-YADHBBJMSA-N. The full InChI is InChI=1S/C22H22O2/c1-15-7-6-10-17(13-15)20-18(16-8-4-3-5-9-16)14-21(2)19(23)11-12-22(20,21)24/h3-10,13,24H,11-12,14H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one?
(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one has a molecular weight of 318.42 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one is sourced from PubChem (CID 134959833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).