(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol

C18H24F6O2 — CID 57062248

IUPAC(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2[C@@H](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/h3,7,10-11,13-14,25-26H,4-6,8-9H2,1-2H3/t11-,13+,14+,15-/m1/s1
InChIKeyLUIFDTXPFXIRLF-UQOMUDLDSA-N
MW386.38 g/mol
LogP4.92
Rot. Bonds4

About (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 57062248) has the molecular formula C18H24F6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID57062248
Molecular FormulaC18H24F6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2[C@@H](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/h3,7,10-11,13-14,25-26H,4-6,8-9H2,1-2H3/t11-,13+,14+,15-/m1/s1
InChIKeyLUIFDTXPFXIRLF-UQOMUDLDSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
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,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 57062248) is (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CC=CC(O)(C(F)(F)F)C(F)(F)F)C1=CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is LUIFDTXPFXIRLF-UQOMUDLDSA-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/h3,7,10-11,13-14,25-26H,4-6,8-9H2,1-2H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 386.38 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 57062248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).