(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

C21H26F6O2 — CID 21307618

IUPAC(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
SMILESCC(C)(CC#CC(O)(CC(F)(F)F)CC(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C21H26F6O2/c1-17(2,16-8-7-14-15(28)6-4-10-18(14,16)3)9-5-11-19(29,12-20(22,23)24)13-21(25,26)27/h8,14,29H,4,6-7,9-10,12-13H2,1-3H3/t14-,18-/m0/s1
InChIKeyXHQNFHCQMJNQHQ-KSSFIOAISA-N
MW424.43 g/mol
LogP5.75
Rot. Bonds4

About (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

(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 (PubChem CID 21307618) has the molecular formula C21H26F6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21307618
Molecular FormulaC21H26F6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name(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
SMILESCC(C)(CC#CC(O)(CC(F)(F)F)CC(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C21H26F6O2/c1-17(2,16-8-7-14-15(28)6-4-10-18(14,16)3)9-5-11-19(29,12-20(22,23)24)13-21(25,26)27/h8,14,29H,4,6-7,9-10,12-13H2,1-3H3/t14-,18-/m0/s1
InChIKeyXHQNFHCQMJNQHQ-KSSFIOAISA-N
XLogP5.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(CC#CC(O)(CC(F)(F)F)CC(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (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?
The InChIKey is XHQNFHCQMJNQHQ-KSSFIOAISA-N. The full InChI is InChI=1S/C21H26F6O2/c1-17(2,16-8-7-14-15(28)6-4-10-18(14,16)3)9-5-11-19(29,12-20(22,23)24)13-21(25,26)27/h8,14,29H,4,6-7,9-10,12-13H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.43 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21307618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).