6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

C19H24F6O — CID 54513298

IUPAC6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
SMILESCC(CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C19H24F6O/c1-12-6-4-10-16(3)14(12)8-9-15(16)13(2)7-5-11-17(26,18(20,21)22)19(23,24)25/h9,12-14,26H,4,6-8,10H2,1-3H3/t12-,13?,14?,16-/m0/s1
InChIKeyYKQUOXHVZCPLGQ-USPMSXPRSA-N
MW382.39 g/mol
LogP5.64
Rot. Bonds2

About 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (PubChem CID 54513298) has the molecular formula C19H24F6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.

Molecular Properties

Compound Name6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
PubChem CID54513298
Molecular FormulaC19H24F6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
SMILESCC(CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C19H24F6O/c1-12-6-4-10-16(3)14(12)8-9-15(16)13(2)7-5-11-17(26,18(20,21)22)19(23,24)25/h9,12-14,26H,4,6-8,10H2,1-3H3/t12-,13?,14?,16-/m0/s1
InChIKeyYKQUOXHVZCPLGQ-USPMSXPRSA-N
XLogP5.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol with MolForge

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Related Compounds

(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57052584
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539
(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
CID 59087057
6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598316
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
[(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate
CID 143025641
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
6-[(3aS,4R,7aR)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-1-ol
CID 57137700
CID 59964404
CID 59964404
[(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 100995927

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The IUPAC name of 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (CID 54513298) is 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.
What is the SMILES notation for 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The canonical SMILES for 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is CC(CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2[C@@H](C)CCC[C@]12C.
What is the InChIKey of 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The InChIKey is YKQUOXHVZCPLGQ-USPMSXPRSA-N. The full InChI is InChI=1S/C19H24F6O/c1-12-6-4-10-16(3)14(12)8-9-15(16)13(2)7-5-11-17(26,18(20,21)22)19(23,24)25/h9,12-14,26H,4,6-8,10H2,1-3H3/t12-,13?,14?,16-/m0/s1.
What are the key properties of 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol has a molecular weight of 382.39 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is sourced from PubChem (CID 54513298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).