(3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C21H31NO3 — CID 155522413

IUPAC(3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCCCN(CCC)C[C@@H]1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-5-11-22(12-6-2)13-16-15-7-9-21(4)10-8-17(23)14(3)18(21)19(15)25-20(16)24/h8,10,15-16,19H,5-7,9,11-13H2,1-4H3/t15-,16-,19-,21-/m0/s1
InChIKeyJYHPAUHNLCYHDE-UGJIMAENSA-N
MW345.48 g/mol
LogP3.52
Rot. Bonds6

About (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 155522413) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID155522413
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCCCN(CCC)C[C@@H]1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-5-11-22(12-6-2)13-16-15-7-9-21(4)10-8-17(23)14(3)18(21)19(15)25-20(16)24/h8,10,15-16,19H,5-7,9,11-13H2,1-4H3/t15-,16-,19-,21-/m0/s1
InChIKeyJYHPAUHNLCYHDE-UGJIMAENSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 155522413) is (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CCCN(CCC)C[C@@H]1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is JYHPAUHNLCYHDE-UGJIMAENSA-N. The full InChI is InChI=1S/C21H31NO3/c1-5-11-22(12-6-2)13-16-15-7-9-21(4)10-8-17(23)14(3)18(21)19(15)25-20(16)24/h8,10,15-16,19H,5-7,9,11-13H2,1-4H3/t15-,16-,19-,21-/m0/s1.
What are the key properties of (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 345.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,9bS)-3-[(dipropylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 155522413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).