(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one

C16H15F3O2 — CID 134971863

IUPAC(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
SMILESCC1=C2CO[C@H](C(F)(F)F)[C@@H](c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C16H15F3O2/c1-9-12-8-21-15(16(17,18)19)14(11(12)7-13(9)20)10-5-3-2-4-6-10/h2-6,11,14-15H,7-8H2,1H3/t11-,14-,15-/m0/s1
InChIKeyNEUACEKARBZHPO-CQDKDKBSSA-N
MW296.29 g/mol
LogP3.64
Rot. Bonds1

About (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one

(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one (PubChem CID 134971863) has the molecular formula C16H15F3O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one.

Molecular Properties

Compound Name(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
PubChem CID134971863
Molecular FormulaC16H15F3O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
SMILESCC1=C2CO[C@H](C(F)(F)F)[C@@H](c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C16H15F3O2/c1-9-12-8-21-15(16(17,18)19)14(11(12)7-13(9)20)10-5-3-2-4-6-10/h2-6,11,14-15H,7-8H2,1H3/t11-,14-,15-/m0/s1
InChIKeyNEUACEKARBZHPO-CQDKDKBSSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-5-(trifluoromethyl)oxolan-2-one
CID 144706053
(4R,5R)-4-phenyl-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 11020742
7-methyl-3,3-diphenyl-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
CID 11659761
(4R,5S)-3-[(1S)-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 101047352
4-(4-methylphenyl)-5-phenyloxolan-2-one
CID 144706058
(7R)-2,3-dimethyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788400
cis-(2S,3S)-3-tert-butyl-2-phenylcyclobutan-1-one
CID 101134635
4-(4-fluorophenyl)-5-(trifluoromethyl)oxolan-2-one
CID 144706040
1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483891
trans-(1S,2R)-1-methyl-2-phenylcyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 118483746
2,4-dimethyl-3-phenylcyclopent-2-en-1-one
CID 14758486
7-phenyl-2,5-dioxabicyclo[4.1.0]heptane
CID 12910404

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The IUPAC name of (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one (CID 134971863) is (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one.
What is the SMILES notation for (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The canonical SMILES for (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one is CC1=C2CO[C@H](C(F)(F)F)[C@@H](c3ccccc3)[C@H]2CC1=O.
What is the InChIKey of (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
The InChIKey is NEUACEKARBZHPO-CQDKDKBSSA-N. The full InChI is InChI=1S/C16H15F3O2/c1-9-12-8-21-15(16(17,18)19)14(11(12)7-13(9)20)10-5-3-2-4-6-10/h2-6,11,14-15H,7-8H2,1H3/t11-,14-,15-/m0/s1.
What are the key properties of (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one?
(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one has a molecular weight of 296.29 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one is sourced from PubChem (CID 134971863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).