(3S,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 11874678

IUPAC(3S,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-MPZAXGONSA-N
MW303.45 g/mol
LogP3.40
Rot. Bonds2

About (3S,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

(3S,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 11874678) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S,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(3S,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 CID11874678
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3S,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-MPZAXGONSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,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 (3S,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 11874678) is (3S,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 (3S,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 (3S,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 (3S,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-MPZAXGONSA-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 (3S,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?
(3S,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 (3S,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 11874678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).