(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

C16H18O3 — CID 101239826

IUPAC(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC[C@]12CC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C16H18O3/c1-15-9-7-12(16(15,19)10-8-13(15)17)14(18)11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3/t12-,15-,16+/m1/s1
InChIKeyKETVPFZSAMNANJ-WQVCFCJDSA-N
MW258.32 g/mol
LogP2.38
Rot. Bonds2

About (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 101239826) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID101239826
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC[C@]12CC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O
InChIInChI=1S/C16H18O3/c1-15-9-7-12(16(15,19)10-8-13(15)17)14(18)11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3/t12-,15-,16+/m1/s1
InChIKeyKETVPFZSAMNANJ-WQVCFCJDSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-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-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
S-benzyl (1R,3aR,6aR)-6a-hydroxy-3a-methyl-4-oxo-2,3,5,6-tetrahydro-1H-pentalene-1-carbothioate
CID 60170104
(5R)-2-benzoyl-5-(1-hydroxycyclopentyl)cyclopentan-1-one
CID 91279306
(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
(3aR,4R,5S,7aR)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101729464
tert-butyl (1S,2S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 101780944

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 101239826) is (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is C[C@]12CC[C@H](C(=O)c3ccccc3)[C@@]1(O)CCC2=O.
What is the InChIKey of (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is KETVPFZSAMNANJ-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H18O3/c1-15-9-7-12(16(15,19)10-8-13(15)17)14(18)11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3/t12-,15-,16+/m1/s1.
What are the key properties of (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 101239826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).