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

C24H36NO3+ — CID 11873120

IUPAC(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-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+]4CC[C@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3/p+1/t15-,17-,18-,21-,24-/m0/s1
InChIKeyZKHQMBPYBVPJKV-UIMYHHKPSA-O
MW386.56 g/mol
LogP2.74
Rot. Bonds2

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

(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 11873120) has the molecular formula C24H36NO3+ and a molecular weight of 386.56 g/mol. Its IUPAC name is (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID11873120
Molecular FormulaC24H36NO3+
Molecular Weight386.56 g/mol
Exact Mass386.27
IUPAC Name(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-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+]4CC[C@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3/p+1/t15-,17-,18-,21-,24-/m0/s1
InChIKeyZKHQMBPYBVPJKV-UIMYHHKPSA-O
XLogP2.74
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-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)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 11873120) is (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-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+]4CC[C@H](C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is ZKHQMBPYBVPJKV-UIMYHHKPSA-O. The full InChI is InChI=1S/C24H35NO3/c1-15-8-11-25(14-23(3,4)12-15)13-18-17-6-9-24(5)10-7-19(26)16(2)20(24)21(17)28-22(18)27/h7,10,15,17-18,21H,6,8-9,11-14H2,1-5H3/p+1/t15-,17-,18-,21-,24-/m0/s1.
What are the key properties of (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 386.56 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,9bS)-5a,9-dimethyl-3-[[(5R)-3,3,5-trimethylazepan-1-ium-1-yl]methyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 11873120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).