(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

C18H23F3O2 — CID 54303954

IUPAC(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
SMILESCC(CC#CC(C)(O)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C
InChIInChI=1S/C18H23F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h8,12,14,23H,5-7,9-10H2,1-3H3/t12?,14?,16-,17?/m1/s1
InChIKeySGEBLCUYAIURHX-XUMHGDLJSA-N
MW328.37 g/mol
LogP4.03
Rot. Bonds2

About (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

(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 (PubChem CID 54303954) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54303954
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name(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
SMILESCC(CC#CC(C)(O)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C
InChIInChI=1S/C18H23F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h8,12,14,23H,5-7,9-10H2,1-3H3/t12?,14?,16-,17?/m1/s1
InChIKeySGEBLCUYAIURHX-XUMHGDLJSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.03
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-[(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
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
(3aR,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 57157693
(7aS)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-ynyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 58828514

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CC#CC(C)(O)C(F)(F)F)C1=CCC2C(=O)CCC[C@]12C.
What is the InChIKey of (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?
The InChIKey is SGEBLCUYAIURHX-XUMHGDLJSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h8,12,14,23H,5-7,9-10H2,1-3H3/t12?,14?,16-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.37 g/mol, XLogP of 4.03, 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-(7,7,7-trifluoro-6-hydroxy-6-methylhept-4-yn-2-yl)-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 54303954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).