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

C21H19FO2 — CID 134959831

IUPAC(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
SMILESC[C@]12CC(c3ccccc3F)=C(c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C21H19FO2/c1-20-13-16(15-9-5-6-10-17(15)22)19(14-7-3-2-4-8-14)21(20,24)12-11-18(20)23/h2-10,24H,11-13H2,1H3/t20-,21+/m1/s1
InChIKeyMIMDIUODYSIDCK-RTWAWAEBSA-N
MW322.38 g/mol
LogP4.24
Rot. Bonds2

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

(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one (PubChem CID 134959831) has the molecular formula C21H19FO2 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
PubChem CID134959831
Molecular FormulaC21H19FO2
Molecular Weight322.38 g/mol
Exact Mass322.14
IUPAC Name(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
SMILESC[C@]12CC(c3ccccc3F)=C(c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C21H19FO2/c1-20-13-16(15-9-5-6-10-17(15)22)19(14-7-3-2-4-8-14)21(20,24)12-11-18(20)23/h2-10,24H,11-13H2,1H3/t20-,21+/m1/s1
InChIKeyMIMDIUODYSIDCK-RTWAWAEBSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.24
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

US11078186, Example 22
CID 134499172
6-Hydroxy-1,6-diphenylheptan-4-one
CID 42613276
5-Hydroxy-1,5-diphenylhexan-3-one
CID 46888754
(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one
CID 134982596
(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
(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one
CID 139038791
2-Butanone, 4-hydroxy-4,4-diphenyl-
CID 11977003
4-Hydroxy-2-(1-methyl-ethyl)-3,4-diphenylcyclopent-2-en-1-one
CID 129746161
4-(3-Fluorophenyl)-4-hydroxy-5,5-dimethyl-2,3-diphenylcyclopent-2-en-1-one
CID 12114656
3-(4-Fluorophenyl)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylcyclopentan-1-one
CID 134499361
4-Cyclohexyl-2-(4-fluorophenyl)-4-hydroxy-5-methyl-3-phenylcyclopent-2-en-1-one
CID 142808724

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one?
The IUPAC name of (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one (CID 134959831) is (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one is C[C@]12CC(c3ccccc3F)=C(c3ccccc3)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one?
The InChIKey is MIMDIUODYSIDCK-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H19FO2/c1-20-13-16(15-9-5-6-10-17(15)22)19(14-7-3-2-4-8-14)21(20,24)12-11-18(20)23/h2-10,24H,11-13H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one?
(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one has a molecular weight of 322.38 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one is sourced from PubChem (CID 134959831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).