(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

C19H24F6O2 — CID 21307617

IUPAC(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
SMILESCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H24F6O2/c1-15(2,9-5-11-17(27,18(20,21)22)19(23,24)25)14-8-7-12-13(26)6-4-10-16(12,14)3/h5,8,11-12,27H,4,6-7,9-10H2,1-3H3/b11-5+/t12-,16-/m0/s1
InChIKeyFNLIUQPNEVWMFS-DDKUHVHJSA-N
MW398.39 g/mol
LogP5.52
Rot. Bonds4

About (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

(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 (PubChem CID 21307617) has the molecular formula C19H24F6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21307617
Molecular FormulaC19H24F6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name(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
SMILESCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H24F6O2/c1-15(2,9-5-11-17(27,18(20,21)22)19(23,24)25)14-8-7-12-13(26)6-4-10-16(12,14)3/h5,8,11-12,27H,4,6-7,9-10H2,1-3H3/b11-5+/t12-,16-/m0/s1
InChIKeyFNLIUQPNEVWMFS-DDKUHVHJSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (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?
The InChIKey is FNLIUQPNEVWMFS-DDKUHVHJSA-N. The full InChI is InChI=1S/C19H24F6O2/c1-15(2,9-5-11-17(27,18(20,21)22)19(23,24)25)14-8-7-12-13(26)6-4-10-16(12,14)3/h5,8,11-12,27H,4,6-7,9-10H2,1-3H3/b11-5+/t12-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.39 g/mol, XLogP of 5.52, 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-[(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 is sourced from PubChem (CID 21307617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).