N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

C23H33NO4 — CID 110134036

IUPACN-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc3c(c2)CC(C)(C)O3)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C23H33NO4/c1-23(2)14-16-12-15(8-9-19(16)28-23)21-13-18(24-22(25)10-11-26-3)17-6-4-5-7-20(17)27-21/h8-9,12,17-18,20-21H,4-7,10-11,13-14H2,1-3H3,(H,24,25)/t17-,18+,20+,21+/m0/s1
InChIKeyUGXUMZSBJLYQHT-UYWIDEMCSA-N
MW387.52 g/mol
LogP3.94
Rot. Bonds5

About N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (PubChem CID 110134036) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
PubChem CID110134036
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc3c(c2)CC(C)(C)O3)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C23H33NO4/c1-23(2)14-16-12-15(8-9-19(16)28-23)21-13-18(24-22(25)10-11-26-3)17-6-4-5-7-20(17)27-21/h8-9,12,17-18,20-21H,4-7,10-11,13-14H2,1-3H3,(H,24,25)/t17-,18+,20+,21+/m0/s1
InChIKeyUGXUMZSBJLYQHT-UYWIDEMCSA-N
XLogP3.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (CID 110134036) is N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C[C@H](c2ccc3c(c2)CC(C)(C)O3)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The InChIKey is UGXUMZSBJLYQHT-UYWIDEMCSA-N. The full InChI is InChI=1S/C23H33NO4/c1-23(2)14-16-12-15(8-9-19(16)28-23)21-13-18(24-22(25)10-11-26-3)17-6-4-5-7-20(17)27-21/h8-9,12,17-18,20-21H,4-7,10-11,13-14H2,1-3H3,(H,24,25)/t17-,18+,20+,21+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide has a molecular weight of 387.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110134036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).