(1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C19H26F2O — CID 71000980

IUPAC(1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC[C@H]1CC[C@@H]2[C@H]1CC[C@H]2c1ccc(OCC)c(F)c1F
InChIInChI=1S/C19H26F2O/c1-3-5-12-6-7-14-13(12)8-9-15(14)16-10-11-17(22-4-2)19(21)18(16)20/h10-15H,3-9H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyHBBMLGYHWDJKLN-BYNSBNAKSA-N
MW308.41 g/mol
LogP5.68
Rot. Bonds5

About (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

(1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71000980) has the molecular formula C19H26F2O and a molecular weight of 308.41 g/mol. Its IUPAC name is (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71000980
Molecular FormulaC19H26F2O
Molecular Weight308.41 g/mol
Exact Mass308.20
IUPAC Name(1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCC[C@H]1CC[C@@H]2[C@H]1CC[C@H]2c1ccc(OCC)c(F)c1F
InChIInChI=1S/C19H26F2O/c1-3-5-12-6-7-14-13(12)8-9-15(14)16-10-11-17(22-4-2)19(21)18(16)20/h10-15H,3-9H2,1-2H3/t12-,13-,14+,15+/m0/s1
InChIKeyHBBMLGYHWDJKLN-BYNSBNAKSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.41
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71000980) is (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCC[C@H]1CC[C@@H]2[C@H]1CC[C@H]2c1ccc(OCC)c(F)c1F.
What is the InChIKey of (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is HBBMLGYHWDJKLN-BYNSBNAKSA-N. The full InChI is InChI=1S/C19H26F2O/c1-3-5-12-6-7-14-13(12)8-9-15(14)16-10-11-17(22-4-2)19(21)18(16)20/h10-15H,3-9H2,1-2H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
(1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 308.41 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,6aR)-1-(4-ethoxy-2,3-difluorophenyl)-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71000980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).