(3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C26H32F2O2 — CID 71000994

IUPAC(3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCC1CC[C@H]2C(COc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC[C@@H]12
InChIInChI=1S/C26H32F2O2/c1-3-5-17-8-12-22-19(9-13-21(17)22)16-30-20-10-6-18(7-11-20)23-14-15-24(29-4-2)26(28)25(23)27/h6-7,10-11,14-15,17,19,21-22H,3-5,8-9,12-13,16H2,1-2H3/t17?,19?,21-,22-/m0/s1
InChIKeyROHNUIPBUIZMAQ-SUOYUTEQSA-N
MW414.54 g/mol
LogP7.26
Rot. Bonds8

About (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene

(3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 71000994) has the molecular formula C26H32F2O2 and a molecular weight of 414.54 g/mol. Its IUPAC name is (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name(3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID71000994
Molecular FormulaC26H32F2O2
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCCC1CC[C@H]2C(COc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC[C@@H]12
InChIInChI=1S/C26H32F2O2/c1-3-5-17-8-12-22-19(9-13-21(17)22)16-30-20-10-6-18(7-11-20)23-14-15-24(29-4-2)26(28)25(23)27/h6-7,10-11,14-15,17,19,21-22H,3-5,8-9,12-13,16H2,1-2H3/t17?,19?,21-,22-/m0/s1
InChIKeyROHNUIPBUIZMAQ-SUOYUTEQSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 71000994) is (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCCC1CC[C@H]2C(COc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC[C@@H]12.
What is the InChIKey of (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is ROHNUIPBUIZMAQ-SUOYUTEQSA-N. The full InChI is InChI=1S/C26H32F2O2/c1-3-5-17-8-12-22-19(9-13-21(17)22)16-30-20-10-6-18(7-11-20)23-14-15-24(29-4-2)26(28)25(23)27/h6-7,10-11,14-15,17,19,21-22H,3-5,8-9,12-13,16H2,1-2H3/t17?,19?,21-,22-/m0/s1.
What are the key properties of (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
(3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 414.54 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[[4-(4-ethoxy-2,3-difluorophenyl)phenoxy]methyl]-4-propyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 71000994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).