(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C18H26N2O — CID 70746185

IUPAC(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC[C@H]2CN(Cc3ccc4c(c3)CC(C)(C)O4)C[C@H]21
InChIInChI=1S/C18H26N2O/c1-18(2)9-15-8-13(4-5-17(15)21-18)10-20-11-14-6-7-19(3)16(14)12-20/h4-5,8,14,16H,6-7,9-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyHVUAJJCRUOGUDO-GOEBONIOSA-N
MW286.42 g/mol
LogP2.54
Rot. Bonds2

About (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 70746185) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID70746185
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC[C@H]2CN(Cc3ccc4c(c3)CC(C)(C)O4)C[C@H]21
InChIInChI=1S/C18H26N2O/c1-18(2)9-15-8-13(4-5-17(15)21-18)10-20-11-14-6-7-19(3)16(14)12-20/h4-5,8,14,16H,6-7,9-12H2,1-3H3/t14-,16+/m0/s1
InChIKeyHVUAJJCRUOGUDO-GOEBONIOSA-N
XLogP2.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 70746185) is (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1CC[C@H]2CN(Cc3ccc4c(c3)CC(C)(C)O4)C[C@H]21.
What is the InChIKey of (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is HVUAJJCRUOGUDO-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2)9-15-8-13(4-5-17(15)21-18)10-20-11-14-6-7-19(3)16(14)12-20/h4-5,8,14,16H,6-7,9-12H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 286.42 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 70746185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).