(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one

C31H39N2O4+ — CID 163182042

About (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one

(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one (PubChem CID 163182042) has the molecular formula C31H39N2O4+ and a molecular weight of 503.66 g/mol. Its IUPAC name is (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one.

Molecular Properties

• Compound Name: (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one
• PubChem CID: 163182042
• Molecular Formula: C31H39N2O4+
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.29
• IUPAC Name: (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one
• SMILES: CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(CCc4ccccc4)=CN=C3C2)c1
• InChI: InChI=1S/C31H38N2O4/c1-2-3-5-10-26(34)18-27(35)15-12-24-13-16-30(36)31(17-24)37-22-33-20-28-25(19-32-29(28)21-33)14-11-23-8-6-4-7-9-23/h4,6-9,13,16-17,19-20,26,34,36H,2-3,5,10-12,14-15,18,21-22H2,1H3/p+1/t26-/m1/s1
• InChIKey: ZMAWTKMIISENOT-AREMUKBSSA-O
• XLogP: 4.32
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one?

The IUPAC name of (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one (CID 163182042) is (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one.

What is the SMILES notation for (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one?

The canonical SMILES for (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one is CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH+]2C=C3C(CCc4ccccc4)=CN=C3C2)c1.

What is the InChIKey of (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one?

The InChIKey is ZMAWTKMIISENOT-AREMUKBSSA-O. The full InChI is InChI=1S/C31H38N2O4/c1-2-3-5-10-26(34)18-27(35)15-12-24-13-16-30(36)31(17-24)37-22-33-20-28-25(19-32-29(28)21-33)14-11-23-8-6-4-7-9-23/h4,6-9,13,16-17,19-20,26,34,36H,2-3,5,10-12,14-15,18,21-22H2,1H3/p+1/t26-/m1/s1.

What are the key properties of (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one?

(5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one has a molecular weight of 503.66 g/mol, XLogP of 4.32, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-hydroxy-1-[4-hydroxy-3-[[3-(2-phenylethyl)-5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methoxy]phenyl]decan-3-one is sourced from PubChem (CID 163182042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).