(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C22H24O3 — CID 11500958

IUPAC(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H24O3/c23-12-16-11-17(13-24)21-19(16)18(14-7-3-1-4-8-14)20(22(21)25)15-9-5-2-6-10-15/h1-10,16-21,23-24H,11-13H2/t16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyOZVYDTHZHPJLTK-LDIYZUBKSA-N
MW336.43 g/mol
LogP2.99
Rot. Bonds4

About (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 11500958) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID11500958
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H24O3/c23-12-16-11-17(13-24)21-19(16)18(14-7-3-1-4-8-14)20(22(21)25)15-9-5-2-6-10-15/h1-10,16-21,23-24H,11-13H2/t16-,17+,18+,19+,20-,21+/m0/s1
InChIKeyOZVYDTHZHPJLTK-LDIYZUBKSA-N
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Hydroxy-1,2-diphenylbutan-1-one
CID 91064131
2-(3-Fluorophenyl)-3-(hydroxymethyl)cyclopentan-1-one
CID 70110261
2-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 141225014
2-Fluoro-4-(hydroxymethyl)-2-phenylcyclopentan-1-one
CID 175264428
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
1-(9H-fluoren-9-yl)-2-hydroxyethanone
CID 12036002
(1S,4R,5S,8R)-4-(hydroxymethyl)-11-phenyltricyclo[6.3.0.01,5]undecan-6-one
CID 162407076
rac-1-(2-(Hydroxymethyl)bicyclo[2.1.1]hexan-1-yl)-3-phenylpropan-1-one
CID 166607059
(3aS,4R,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 35025596
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-3-methyl-2-phenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 11507347
[(1S,3R,3aS,4R,5S,6aS)-5-butyl-3-(hydroxymethyl)-6-oxo-4-phenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
CID 11515994
[(1S,3R,3aS,4R,5R,6aS)-3-(hydroxymethyl)-6-oxo-4,5-diphenyl-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl]methyl acetate
CID 11596000

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 11500958) is (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is O=C1[C@@H]2[C@@H](CO)C[C@@H](CO)[C@@H]2[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is OZVYDTHZHPJLTK-LDIYZUBKSA-N. The full InChI is InChI=1S/C22H24O3/c23-12-16-11-17(13-24)21-19(16)18(14-7-3-1-4-8-14)20(22(21)25)15-9-5-2-6-10-15/h1-10,16-21,23-24H,11-13H2/t16-,17+,18+,19+,20-,21+/m0/s1.
What are the key properties of (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 336.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,4R,6S,6aS)-4,6-bis(hydroxymethyl)-2,3-diphenyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 11500958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).