(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-one

C18H20F6O2 — CID 54249878

IUPAC(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-one
SMILESC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C
InChIInChI=1S/C18H20F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h7,11,13,26H,4-6,8-9H2,1-2H3/t11-,13?,15-/m1/s1
InChIKeyGRUBWJFTEAWNDU-IMORHIPNSA-N
MW382.34 g/mol
LogP4.58
Rot. Bonds2

About (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-one

(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-one (PubChem CID 54249878) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is (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-one.

Molecular Properties

Compound Name(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-one
PubChem CID54249878
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Name(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-one
SMILESC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C
InChIInChI=1S/C18H20F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h7,11,13,26H,4-6,8-9H2,1-2H3/t11-,13?,15-/m1/s1
InChIKeyGRUBWJFTEAWNDU-IMORHIPNSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,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-one
CID 15298127
7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 18426893
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307617
(3aR,7aS)-7a-methyl-1-[8,8,8-trifluoro-6-hydroxy-2-methyl-6-(2,2,2-trifluoroethyl)oct-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307618
(3aR,7aS)-7a-methyl-1-[(E)-7,7,7-trifluoro-5-hydroxy-5-(2,2,2-trifluoroethyl)hept-3-enyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307619
(3aR,7aS)-7a-methyl-1-[(4E)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hepta-1,4-dien-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 21307620
(3aR,7aS)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 23382362
(7aS)-7a-methyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 54303954
7a-methyl-1-[6,6,6-trifluoro-5-(hydroxymethyl)-5-(trifluoromethyl)hex-3-ynyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 54428640
(7aS)-7a-methyl-1-[7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 54435186
6-[(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 54513297
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

Frequently Asked Questions

What is the IUPAC name of (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-one?
The IUPAC name of (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-one (CID 54249878) is (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-one.
What is the SMILES notation for (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-one?
The canonical SMILES for (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-one is C[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C.
What is the InChIKey of (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-one?
The InChIKey is GRUBWJFTEAWNDU-IMORHIPNSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-11(5-3-10-16(26,17(19,20)21)18(22,23)24)12-7-8-13-14(25)6-4-9-15(12,13)2/h7,11,13,26H,4-6,8-9H2,1-2H3/t11-,13?,15-/m1/s1.
What are the key properties of (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-one?
(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-one has a molecular weight of 382.34 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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-one is sourced from PubChem (CID 54249878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).