(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane

C31H55F3O2 — CID 144728936

IUPAC(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane
SMILESCC.CC1CCCC([C@H](C)CCC(C)(O)C(F)(F)F)C1(C)CCC1CCC=C2C[C@@](C)(O)CCC21C
InChIInChI=1S/C29H49F3O2.C2H6/c1-20(13-16-28(6,34)29(30,31)32)24-12-7-9-21(2)26(24,4)15-14-22-10-8-11-23-19-25(3,33)17-18-27(22,23)5;1-2/h11,20-22,24,33-34H,7-10,12-19H2,1-6H3;1-2H3/t20-,21?,22?,24?,25+,26?,27?,28?;/m1./s1
InChIKeyJIZIGSWNLYHHNR-OFMXUITCSA-N
MW516.77 g/mol
LogP9.24
Rot. Bonds7

About (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane

(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane (PubChem CID 144728936) has the molecular formula C31H55F3O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane.

Molecular Properties

Compound Name(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane
PubChem CID144728936
Molecular FormulaC31H55F3O2
Molecular Weight516.77 g/mol
Exact Mass516.42
IUPAC Name(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane
SMILESCC.CC1CCCC([C@H](C)CCC(C)(O)C(F)(F)F)C1(C)CCC1CCC=C2C[C@@](C)(O)CCC21C
InChIInChI=1S/C29H49F3O2.C2H6/c1-20(13-16-28(6,34)29(30,31)32)24-12-7-9-21(2)26(24,4)15-14-22-10-8-11-23-19-25(3,33)17-18-27(22,23)5;1-2/h11,20-22,24,33-34H,7-10,12-19H2,1-6H3;1-2H3/t20-,21?,22?,24?,25+,26?,27?,28?;/m1./s1
InChIKeyJIZIGSWNLYHHNR-OFMXUITCSA-N
XLogP9.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane?
The IUPAC name of (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane (CID 144728936) is (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane.
What is the SMILES notation for (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane?
The canonical SMILES for (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane is CC.CC1CCCC([C@H](C)CCC(C)(O)C(F)(F)F)C1(C)CCC1CCC=C2C[C@@](C)(O)CCC21C.
What is the InChIKey of (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane?
The InChIKey is JIZIGSWNLYHHNR-OFMXUITCSA-N. The full InChI is InChI=1S/C29H49F3O2.C2H6/c1-20(13-16-28(6,34)29(30,31)32)24-12-7-9-21(2)26(24,4)15-14-22-10-8-11-23-19-25(3,33)17-18-27(22,23)5;1-2/h11,20-22,24,33-34H,7-10,12-19H2,1-6H3;1-2H3/t20-,21?,22?,24?,25+,26?,27?,28?;/m1./s1.
What are the key properties of (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane?
(2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane has a molecular weight of 516.77 g/mol, XLogP of 9.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-[1,2-dimethyl-6-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclohexyl]ethyl]-2,4a-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ol;ethane is sourced from PubChem (CID 144728936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).