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

C18H24F6O2 — CID 57170846

IUPAC(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H24F6O2/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/h3,10-13,26H,4-9H2,1-2H3/t11?,12-,13+,15-/m1/s1
InChIKeyGJPPYUSSBNHYJQ-VYHDIPPYSA-N
MW386.38 g/mol
LogP5.21
Rot. Bonds4

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

(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 57170846) has the molecular formula C18H24F6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID57170846
Molecular FormulaC18H24F6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C18H24F6O2/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/h3,10-13,26H,4-9H2,1-2H3/t11?,12-,13+,15-/m1/s1
InChIKeyGJPPYUSSBNHYJQ-VYHDIPPYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.21
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 (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 57170846) is (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(CC=CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is GJPPYUSSBNHYJQ-VYHDIPPYSA-N. The full InChI is InChI=1S/C18H24F6O2/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/h3,10-13,26H,4-9H2,1-2H3/t11?,12-,13+,15-/m1/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 386.38 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 57170846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).