(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one

C16H16O3 — CID 134844450

IUPAC(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one
SMILESC[C@]12CC=C(C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C16H16O3/c1-15-9-7-12(16(15,19)10-8-13(15)17)14(18)11-5-3-2-4-6-11/h2-7,19H,8-10H2,1H3/t15-,16+/m1/s1
InChIKeyVBHRBYJEGSTTMU-CVEARBPZSA-N
MW256.30 g/mol
LogP2.30
Rot. Bonds2

About (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one

(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one (PubChem CID 134844450) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one
PubChem CID134844450
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one
SMILESC[C@]12CC=C(C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C16H16O3/c1-15-9-7-12(16(15,19)10-8-13(15)17)14(18)11-5-3-2-4-6-11/h2-7,19H,8-10H2,1H3/t15-,16+/m1/s1
InChIKeyVBHRBYJEGSTTMU-CVEARBPZSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
1-Phenacyl-2-propylcyclopentane-1-carboxylic acid
CID 349122
3-Hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one
CID 14249637
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
3-Benzoyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 12419015
[(1S,2R,5R)-2-hydroxy-2-methyl-5-phenylcyclopentyl]-phenylmethanone
CID 12981734
[(1R,5S)-5-butyl-1-hydroxy-2-bicyclo[3.2.0]hept-2-enyl]-phenylmethanone
CID 24886870
5-Acetyl-3a-hydroxy-4-phenyl-3, 3a, 6, 6a-tetrahydro-2H-pentalen-1-one
CID 101169079
(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101239826
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101239827
(3aR,4R,5S,6aR)-4-acetyl-3a-hydroxy-6a-methyl-5-phenyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 101729184

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one?
The IUPAC name of (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one (CID 134844450) is (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one is C[C@]12CC=C(C(=O)c3ccccc3)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one?
The InChIKey is VBHRBYJEGSTTMU-CVEARBPZSA-N. The full InChI is InChI=1S/C16H16O3/c1-15-9-7-12(16(15,19)10-8-13(15)17)14(18)11-5-3-2-4-6-11/h2-7,19H,8-10H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one?
(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one has a molecular weight of 256.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one is sourced from PubChem (CID 134844450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).