(1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene

C23H24F4O — CID 71000993

IUPAC(1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCOc1ccc(C2CC[C@H]3[C@@H](c4ccc(C)c(F)c4F)CC[C@@H]23)c(F)c1F
InChIInChI=1S/C23H24F4O/c1-3-28-19-11-10-18(22(26)23(19)27)16-9-7-13-14(16)6-8-15(13)17-5-4-12(2)20(24)21(17)25/h4-5,10-11,13-16H,3,6-9H2,1-2H3/t13-,14-,15+,16?/m1/s1
InChIKeyPSWMKUMCHYZFBF-JZWPEALZSA-N
MW392.44 g/mol
LogP6.64
Rot. Bonds4

About (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene

(1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71000993) has the molecular formula C23H24F4O and a molecular weight of 392.44 g/mol. Its IUPAC name is (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71000993
Molecular FormulaC23H24F4O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name(1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCOc1ccc(C2CC[C@H]3[C@@H](c4ccc(C)c(F)c4F)CC[C@@H]23)c(F)c1F
InChIInChI=1S/C23H24F4O/c1-3-28-19-11-10-18(22(26)23(19)27)16-9-7-13-14(16)6-8-15(13)17-5-4-12(2)20(24)21(17)25/h4-5,10-11,13-16H,3,6-9H2,1-2H3/t13-,14-,15+,16?/m1/s1
InChIKeyPSWMKUMCHYZFBF-JZWPEALZSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71000993) is (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene is CCOc1ccc(C2CC[C@H]3[C@@H](c4ccc(C)c(F)c4F)CC[C@@H]23)c(F)c1F.
What is the InChIKey of (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is PSWMKUMCHYZFBF-JZWPEALZSA-N. The full InChI is InChI=1S/C23H24F4O/c1-3-28-19-11-10-18(22(26)23(19)27)16-9-7-13-14(16)6-8-15(13)17-5-4-12(2)20(24)21(17)25/h4-5,10-11,13-16H,3,6-9H2,1-2H3/t13-,14-,15+,16?/m1/s1.
What are the key properties of (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene?
(1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 392.44 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-1-(2,3-difluoro-4-methylphenyl)-4-(4-ethoxy-2,3-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71000993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).