(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

C17H23FO2 — CID 58388363

IUPAC(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESCc1c([C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3O)C2)ccc(O)c1F
InChIInChI=1S/C17H23FO2/c1-10-13(4-5-14(19)16(10)18)11-7-8-17(2)12(9-11)3-6-15(17)20/h4-5,11-12,15,19-20H,3,6-9H2,1-2H3/t11-,12+,15-,17-/m0/s1
InChIKeyVAFBHHVFLCDVIV-RBNVPPIJSA-N
MW278.37 g/mol
LogP3.88
Rot. Bonds1

About (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (PubChem CID 58388363) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
PubChem CID58388363
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESCc1c([C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3O)C2)ccc(O)c1F
InChIInChI=1S/C17H23FO2/c1-10-13(4-5-14(19)16(10)18)11-7-8-17(2)12(9-11)3-6-15(17)20/h4-5,11-12,15,19-20H,3,6-9H2,1-2H3/t11-,12+,15-,17-/m0/s1
InChIKeyVAFBHHVFLCDVIV-RBNVPPIJSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-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 (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The IUPAC name of (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (CID 58388363) is (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.
What is the SMILES notation for (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The canonical SMILES for (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is Cc1c([C@H]2CC[C@@]3(C)[C@H](CC[C@@H]3O)C2)ccc(O)c1F.
What is the InChIKey of (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The InChIKey is VAFBHHVFLCDVIV-RBNVPPIJSA-N. The full InChI is InChI=1S/C17H23FO2/c1-10-13(4-5-14(19)16(10)18)11-7-8-17(2)12(9-11)3-6-15(17)20/h4-5,11-12,15,19-20H,3,6-9H2,1-2H3/t11-,12+,15-,17-/m0/s1.
What are the key properties of (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol has a molecular weight of 278.37 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is sourced from PubChem (CID 58388363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).