(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C36H40O5 — CID 163735189

About (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid

(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 163735189) has the molecular formula C36H40O5 and a molecular weight of 552.71 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 163735189
• Molecular Formula: C36H40O5
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.29
• IUPAC Name: (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: CC1(C)CCC=C1c1cc(COc2cccc([C@H](CC(=O)O)C3CC3)c2)ccc1-c1cccc(C2(C)OCCO2)c1
• InChI: InChI=1S/C36H40O5/c1-35(2)16-6-11-33(35)32-19-24(12-15-30(32)26-7-4-9-28(20-26)36(3)40-17-18-41-36)23-39-29-10-5-8-27(21-29)31(22-34(37)38)25-13-14-25/h4-5,7-12,15,19-21,25,31H,6,13-14,16-18,22-23H2,1-3H3,(H,37,38)/t31-/m1/s1
• InChIKey: LCZHXRQYNKSOPN-WJOKGBTCSA-N
• XLogP: 8.32
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 163735189) is (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid is CC1(C)CCC=C1c1cc(COc2cccc([C@H](CC(=O)O)C3CC3)c2)ccc1-c1cccc(C2(C)OCCO2)c1.

What is the InChIKey of (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is LCZHXRQYNKSOPN-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H40O5/c1-35(2)16-6-11-33(35)32-19-24(12-15-30(32)26-7-4-9-28(20-26)36(3)40-17-18-41-36)23-39-29-10-5-8-27(21-29)31(22-34(37)38)25-13-14-25/h4-5,7-12,15,19-21,25,31H,6,13-14,16-18,22-23H2,1-3H3,(H,37,38)/t31-/m1/s1.

What are the key properties of (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

(3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 552.71 g/mol, XLogP of 8.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 163735189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).