(2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol

C18H29F3O — CID 134451725

IUPAC(2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol
SMILESCCCC[C@@H]1CC=C2C[C@](O)(C(F)(F)F)CC[C@]2(C)[C@H]1CC
InChIInChI=1S/C18H29F3O/c1-4-6-7-13-8-9-14-12-17(22,18(19,20)21)11-10-16(14,3)15(13)5-2/h9,13,15,22H,4-8,10-12H2,1-3H3/t13-,15+,16+,17+/m1/s1
InChIKeyKOJGAXGMJVVTRE-IWCQGFGOSA-N
MW318.42 g/mol
LogP5.63
Rot. Bonds4

About (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol

(2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol (PubChem CID 134451725) has the molecular formula C18H29F3O and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol
PubChem CID134451725
Molecular FormulaC18H29F3O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Name(2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol
SMILESCCCC[C@@H]1CC=C2C[C@](O)(C(F)(F)F)CC[C@]2(C)[C@H]1CC
InChIInChI=1S/C18H29F3O/c1-4-6-7-13-8-9-14-12-17(22,18(19,20)21)11-10-16(14,3)15(13)5-2/h9,13,15,22H,4-8,10-12H2,1-3H3/t13-,15+,16+,17+/m1/s1
InChIKeyKOJGAXGMJVVTRE-IWCQGFGOSA-N
XLogP5.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol (CID 134451725) is (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol is CCCC[C@@H]1CC=C2C[C@](O)(C(F)(F)F)CC[C@]2(C)[C@H]1CC.
What is the InChIKey of (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
The InChIKey is KOJGAXGMJVVTRE-IWCQGFGOSA-N. The full InChI is InChI=1S/C18H29F3O/c1-4-6-7-13-8-9-14-12-17(22,18(19,20)21)11-10-16(14,3)15(13)5-2/h9,13,15,22H,4-8,10-12H2,1-3H3/t13-,15+,16+,17+/m1/s1.
What are the key properties of (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol?
(2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol has a molecular weight of 318.42 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,6R)-6-butyl-5-ethyl-4a-methyl-2-(trifluoromethyl)-1,3,4,5,6,7-hexahydronaphthalen-2-ol is sourced from PubChem (CID 134451725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).