(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C20H25NO2 — CID 134706362

IUPAC(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1ccccc1-c1ccco1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C20H25NO2/c1-21(17-9-15-11-18(22)12-16(15)10-17)13-14-5-2-3-6-19(14)20-7-4-8-23-20/h2-8,15-18,22H,9-13H2,1H3/t15-,16+,17?,18?
InChIKeyWCNIZMPIMPVHHN-OQSMONGASA-N
MW311.42 g/mol
LogP3.93
Rot. Bonds4

About (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 134706362) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID134706362
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESCN(Cc1ccccc1-c1ccco1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C20H25NO2/c1-21(17-9-15-11-18(22)12-16(15)10-17)13-14-5-2-3-6-19(14)20-7-4-8-23-20/h2-8,15-18,22H,9-13H2,1H3/t15-,16+,17?,18?
InChIKeyWCNIZMPIMPVHHN-OQSMONGASA-N
XLogP3.93
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (CID 134706362) is (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is CN(Cc1ccccc1-c1ccco1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is WCNIZMPIMPVHHN-OQSMONGASA-N. The full InChI is InChI=1S/C20H25NO2/c1-21(17-9-15-11-18(22)12-16(15)10-17)13-14-5-2-3-6-19(14)20-7-4-8-23-20/h2-8,15-18,22H,9-13H2,1H3/t15-,16+,17?,18?.
What are the key properties of (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 311.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 134706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).