4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C19H29NO3 — CID 3726429

IUPAC4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CN4CCCC4)C3C(O)C21C
InChIInChI=1S/C19H29NO3/c1-12-6-5-7-13-10-15-16(17(21)19(12,13)2)14(18(22)23-15)11-20-8-3-4-9-20/h7,12,14-17,21H,3-6,8-11H2,1-2H3
InChIKeyUHPCHCLDKGYJMB-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.37
Rot. Bonds2

About 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 3726429) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID3726429
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC=C2CC3OC(=O)C(CN4CCCC4)C3C(O)C21C
InChIInChI=1S/C19H29NO3/c1-12-6-5-7-13-10-15-16(17(21)19(12,13)2)14(18(22)23-15)11-20-8-3-4-9-20/h7,12,14-17,21H,3-6,8-11H2,1-2H3
InChIKeyUHPCHCLDKGYJMB-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 3726429) is 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCC=C2CC3OC(=O)C(CN4CCCC4)C3C(O)C21C.
What is the InChIKey of 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is UHPCHCLDKGYJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-12-6-5-7-13-10-15-16(17(21)19(12,13)2)14(18(22)23-15)11-20-8-3-4-9-20/h7,12,14-17,21H,3-6,8-11H2,1-2H3.
What are the key properties of 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 319.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4a,5-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 3726429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).