3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol

C23H39F3O2 — CID 171642535

IUPAC3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
SMILESCCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CC(O)CO)C3(C)CCC21
InChIInChI=1S/C23H39F3O2/c1-4-10-21(2)16(13-23(24,25)26)5-7-18-19-8-6-15(12-17(28)14-27)22(19,3)11-9-20(18)21/h15-20,27-28H,4-14H2,1-3H3
InChIKeyNHRRNLDAWUEISG-UHFFFAOYSA-N
MW404.56 g/mol
LogP5.96
Rot. Bonds6

About 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol

3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol (PubChem CID 171642535) has the molecular formula C23H39F3O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
PubChem CID171642535
Molecular FormulaC23H39F3O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
SMILESCCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CC(O)CO)C3(C)CCC21
InChIInChI=1S/C23H39F3O2/c1-4-10-21(2)16(13-23(24,25)26)5-7-18-19-8-6-15(12-17(28)14-27)22(19,3)11-9-20(18)21/h15-20,27-28H,4-14H2,1-3H3
InChIKeyNHRRNLDAWUEISG-UHFFFAOYSA-N
XLogP5.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol with MolForge

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Related Compounds

3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171643080
3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171642691
2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
CID 142957382
(5R)-10,13-dimethyl-17-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167251742
(2S,5R)-5-[(3R,3aR,5aS,6S,7S,9bS)-7-butyl-6-ethyl-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-1,1,1-trifluorohexan-2-ol
CID 138510823
17-[2-hydroxy-3-(2-methylcyclopropyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170099150
(3S,17R)-17-[3-(4,4-dimethylcyclohexyl)-2-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167252007
(13R,17R)-17-[(2S)-3-(4,4-dimethylcyclohexyl)-2-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098765
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760
ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 178033683
2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
CID 168883477
(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one
CID 169258829

Frequently Asked Questions

What is the IUPAC name of 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol?
The IUPAC name of 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol (CID 171642535) is 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol?
The canonical SMILES for 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol is CCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CC(O)CO)C3(C)CCC21.
What is the InChIKey of 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol?
The InChIKey is NHRRNLDAWUEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O2/c1-4-10-21(2)16(13-23(24,25)26)5-7-18-19-8-6-15(12-17(28)14-27)22(19,3)11-9-20(18)21/h15-20,27-28H,4-14H2,1-3H3.
What are the key properties of 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol?
3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol has a molecular weight of 404.56 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol is sourced from PubChem (CID 171642535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).