(3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C21H30NO3+ — CID 11860623

IUPAC(3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@H](C[NH+]4CCC[C@H](C)C4)[C@@H]3CC[C@]2(C)C=CC1=O
InChIInChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3/p+1/t13-,15-,16+,19+,21+/m0/s1
InChIKeyDOKPHLDPKYIWJE-DBPAWNNXSA-O
MW344.48 g/mol
LogP1.71
Rot. Bonds2

About (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 11860623) has the molecular formula C21H30NO3+ and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID11860623
Molecular FormulaC21H30NO3+
Molecular Weight344.48 g/mol
Exact Mass344.22
IUPAC Name(3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@H](C[NH+]4CCC[C@H](C)C4)[C@@H]3CC[C@]2(C)C=CC1=O
InChIInChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3/p+1/t13-,15-,16+,19+,21+/m0/s1
InChIKeyDOKPHLDPKYIWJE-DBPAWNNXSA-O
XLogP1.71
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 11860623) is (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@@H]3OC(=O)[C@H](C[NH+]4CCC[C@H](C)C4)[C@@H]3CC[C@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is DOKPHLDPKYIWJE-DBPAWNNXSA-O. The full InChI is InChI=1S/C21H29NO3/c1-13-5-4-10-22(11-13)12-16-15-6-8-21(3)9-7-17(23)14(2)18(21)19(15)25-20(16)24/h7,9,13,15-16,19H,4-6,8,10-12H2,1-3H3/p+1/t13-,15-,16+,19+,21+/m0/s1.
What are the key properties of (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 344.48 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,9bR)-5a,9-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 11860623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).