(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C19H31F3O2 — CID 174288335

IUPAC(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCCC[C@H](C)[C@@H]1CC[C@@H]2CC(=O)CC[C@]2(C)[C@H]1C[C@H](O)C(F)(F)F
InChIInChI=1S/C19H31F3O2/c1-4-5-12(2)15-7-6-13-10-14(23)8-9-18(13,3)16(15)11-17(24)19(20,21)22/h12-13,15-17,24H,4-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1
InChIKeyVDBXCWHKKZAMHT-PYCKYVDESA-N
MW348.45 g/mol
LogP5.14
Rot. Bonds5

About (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 174288335) has the molecular formula C19H31F3O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID174288335
Molecular FormulaC19H31F3O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCCC[C@H](C)[C@@H]1CC[C@@H]2CC(=O)CC[C@]2(C)[C@H]1C[C@H](O)C(F)(F)F
InChIInChI=1S/C19H31F3O2/c1-4-5-12(2)15-7-6-13-10-14(23)8-9-18(13,3)16(15)11-17(24)19(20,21)22/h12-13,15-17,24H,4-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1
InChIKeyVDBXCWHKKZAMHT-PYCKYVDESA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-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

1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]propan-2-one
CID 9971609
(3aS,5aR,7R,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one
CID 10220598
(3aS,5aR,7S,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one
CID 10824598
17-Hydroxy-10,13-dimethyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5115584
1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone
CID 10378845
(3aS,4aR,6R,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one
CID 11845595
(3aS,4aR,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one
CID 11845964
(3aS,4aS,6S,8aR,9aS)-6-(2-hydroxyethyl)-9a-methyl-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-cyclopenta[b]naphthalen-1-one
CID 11845965
Eutyscoparin E
CID 164611525
2R-hydroxy-7-oxogeosmin
CID 156580774
Kanokonol
CID 46173905
(3aS,7R)-7-(2-hydroxyethyl)-3a-methyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-one
CID 9992317

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 174288335) is (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is CCC[C@H](C)[C@@H]1CC[C@@H]2CC(=O)CC[C@]2(C)[C@H]1C[C@H](O)C(F)(F)F.
What is the InChIKey of (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is VDBXCWHKKZAMHT-PYCKYVDESA-N. The full InChI is InChI=1S/C19H31F3O2/c1-4-5-12(2)15-7-6-13-10-14(23)8-9-18(13,3)16(15)11-17(24)19(20,21)22/h12-13,15-17,24H,4-11H2,1-3H3/t12-,13+,15-,16-,17-,18-/m0/s1.
What are the key properties of (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 348.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8aR)-4a-methyl-6-[(2S)-pentan-2-yl]-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 174288335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).