2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol

C21H26N2O3 — CID 133119149

IUPAC2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol
SMILESCOc1cccc([C@@H]2N[C@H](CO)[C@@H]3CN(Cc4ccccc4)C[C@@H]32)c1O
InChIInChI=1S/C21H26N2O3/c1-26-19-9-5-8-15(21(19)25)20-17-12-23(10-14-6-3-2-4-7-14)11-16(17)18(13-24)22-20/h2-9,16-18,20,22,24-25H,10-13H2,1H3/t16-,17+,18-,20+/m1/s1
InChIKeyHRQVLOKKBVHXGJ-RMJJICAUSA-N
MW354.45 g/mol
LogP2.15
Rot. Bonds5

About 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol

2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol (PubChem CID 133119149) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol
PubChem CID133119149
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol
SMILESCOc1cccc([C@@H]2N[C@H](CO)[C@@H]3CN(Cc4ccccc4)C[C@@H]32)c1O
InChIInChI=1S/C21H26N2O3/c1-26-19-9-5-8-15(21(19)25)20-17-12-23(10-14-6-3-2-4-7-14)11-16(17)18(13-24)22-20/h2-9,16-18,20,22,24-25H,10-13H2,1H3/t16-,17+,18-,20+/m1/s1
InChIKeyHRQVLOKKBVHXGJ-RMJJICAUSA-N
XLogP2.15
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol?
The IUPAC name of 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol (CID 133119149) is 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol?
The canonical SMILES for 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol is COc1cccc([C@@H]2N[C@H](CO)[C@@H]3CN(Cc4ccccc4)C[C@@H]32)c1O.
What is the InChIKey of 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol?
The InChIKey is HRQVLOKKBVHXGJ-RMJJICAUSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-19-9-5-8-15(21(19)25)20-17-12-23(10-14-6-3-2-4-7-14)11-16(17)18(13-24)22-20/h2-9,16-18,20,22,24-25H,10-13H2,1H3/t16-,17+,18-,20+/m1/s1.
What are the key properties of 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol?
2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol has a molecular weight of 354.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aR,6aS)-5-benzyl-1-(hydroxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-6-methoxyphenol is sourced from PubChem (CID 133119149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).