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

C23H25NO5 — CID 44632100

IUPAC(3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C(CNCc4ccc5c(c4)OCO5)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C23H25NO5/c1-13-17(25)6-8-23(2)7-5-15-16(22(26)29-21(15)20(13)23)11-24-10-14-3-4-18-19(9-14)28-12-27-18/h3-4,6,8-9,15-16,21,24H,5,7,10-12H2,1-2H3/t15-,16?,21-,23-/m0/s1
InChIKeyFSFZJIGZOHMILJ-KPAJVNFSSA-N
MW395.46 g/mol
LogP2.92
Rot. Bonds4

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

(3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 44632100) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID44632100
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)C(CNCc4ccc5c(c4)OCO5)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C23H25NO5/c1-13-17(25)6-8-23(2)7-5-15-16(22(26)29-21(15)20(13)23)11-24-10-14-3-4-18-19(9-14)28-12-27-18/h3-4,6,8-9,15-16,21,24H,5,7,10-12H2,1-2H3/t15-,16?,21-,23-/m0/s1
InChIKeyFSFZJIGZOHMILJ-KPAJVNFSSA-N
XLogP2.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,3aR,4aS,8aR,9aR)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11872601
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4210346
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CID 79352053
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
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[1-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexyl]methanol
CID 81411910

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 44632100) is (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)C(CNCc4ccc5c(c4)OCO5)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is FSFZJIGZOHMILJ-KPAJVNFSSA-N. The full InChI is InChI=1S/C23H25NO5/c1-13-17(25)6-8-23(2)7-5-15-16(22(26)29-21(15)20(13)23)11-24-10-14-3-4-18-19(9-14)28-12-27-18/h3-4,6,8-9,15-16,21,24H,5,7,10-12H2,1-2H3/t15-,16?,21-,23-/m0/s1.
What are the key properties of (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 395.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9bS)-3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 44632100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).