(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C19H29NO2 — CID 7082782

IUPAC(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C=C12
InChIInChI=1S/C19H29NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h10,13-15,17H,3-9,11-12H2,1-2H3/t13-,14+,15-,17+,19+/m0/s1
InChIKeyCEOLCSAOVYREMC-DMXPTSQMSA-N
MW303.45 g/mol
LogP3.40
Rot. Bonds2

About (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 7082782) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID7082782
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C=C12
InChIInChI=1S/C19H29NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h10,13-15,17H,3-9,11-12H2,1-2H3/t13-,14+,15-,17+,19+/m0/s1
InChIKeyCEOLCSAOVYREMC-DMXPTSQMSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,5S,8aR,9aR)-3-(diethylaminomethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 9995281
(3S,3aS,4Z,4aS,8aR,9aS)-3-methyl-4-[2-(1,5,5-trimethylpyrrolidin-2-yl)ethylidene]-3,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one
CID 44392960
(1S,3aS,8aS,9Z,9aS)-1-methyl-9-[2-(1,5,5-trimethylpyrrolidin-2-yl)ethylidene]-1,3a,5,6,7,8,8a,9a-octahydrobenzo[f][2]benzofuran-3-one
CID 44392974
(1S,3aS,8aS,9Z,9aS)-9-[2-(1-ethyl-5,5-dimethylpyrrolidin-2-yl)ethylidene]-1-methyl-1,3a,5,6,7,8,8a,9a-octahydrobenzo[f][2]benzofuran-3-one
CID 44392978
(1S,3aS,8aS,9Z,9aS)-1-methyl-9-[2-(1,1,5,5-tetramethylpyrrolidin-1-ium-2-yl)ethylidene]-1,3a,5,6,7,8,8a,9a-octahydrobenzo[f][2]benzofuran-3-one iodide
CID 44392983
(3S,3aR,5S,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397016
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 6984630
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-((3,3,5-trimethylazepan-1-yl)methyl)-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16395655
(3S,3aR,5S,8aR,9aR)-3-(azepan-1-ylmethyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16403658
(3R,3aR,5S,8aR,9aR)-3-[(dimethylamino)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357185
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(piperidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 44357285
(3R,3aS,5aR,6R,9aS,9bS)-3-[(dimethylamino)methyl]-6-hydroxy-5a,9-dimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 164622866

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 7082782) is (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C=C12.
What is the InChIKey of (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is CEOLCSAOVYREMC-DMXPTSQMSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13-6-5-7-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-8-3-4-9-20/h10,13-15,17H,3-9,11-12H2,1-2H3/t13-,14+,15-,17+,19+/m0/s1.
What are the key properties of (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 303.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7082782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).