(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C19H26F6O2 — CID 21307616

IUPAC(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H26F6O2/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/h5,11-12,14,27H,4,6-10H2,1-3H3/b11-5+/t12-,14?,16-/m0/s1
InChIKeyOECFNIMXCBWYAG-WSGMEBLCSA-N
MW400.40 g/mol
LogP5.60
Rot. Bonds4

About (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 21307616) has the molecular formula C19H26F6O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID21307616
Molecular FormulaC19H26F6O2
Molecular Weight400.40 g/mol
Exact Mass400.18
IUPAC Name(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C19H26F6O2/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/h5,11-12,14,27H,4,6-10H2,1-3H3/b11-5+/t12-,14?,16-/m0/s1
InChIKeyOECFNIMXCBWYAG-WSGMEBLCSA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.60
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,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 21307616) is (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)C1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is OECFNIMXCBWYAG-WSGMEBLCSA-N. The full InChI is InChI=1S/C19H26F6O2/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/h5,11-12,14,27H,4,6-10H2,1-3H3/b11-5+/t12-,14?,16-/m0/s1.
What are the key properties of (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 400.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-methyl-1-[(E)-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 21307616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).