(1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C18H31F3O2 — CID 57184750

IUPAC(1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C18H31F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h12-15,22-23H,4-11H2,1-3H3/t12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyWRPNANRGJVBIBI-HUVXYLLVSA-N
MW336.44 g/mol
LogP4.68
Rot. Bonds5

About (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 57184750) has the molecular formula C18H31F3O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID57184750
Molecular FormulaC18H31F3O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(CCC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C18H31F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h12-15,22-23H,4-11H2,1-3H3/t12?,13-,14+,15+,16-,17-/m1/s1
InChIKeyWRPNANRGJVBIBI-HUVXYLLVSA-N
XLogP4.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 57184750) is (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(CCC[C@@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is WRPNANRGJVBIBI-HUVXYLLVSA-N. The full InChI is InChI=1S/C18H31F3O2/c1-12(6-4-11-17(3,23)18(19,20)21)13-8-9-14-15(22)7-5-10-16(13,14)2/h12-15,22-23H,4-11H2,1-3H3/t12?,13-,14+,15+,16-,17-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 336.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-1-[(6R)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 57184750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).