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

C20H29NO5 — CID 110152952

IUPACN-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc(OC)c(O)c2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C20H29NO5/c1-24-10-9-20(23)21-15-12-19(26-17-6-4-3-5-14(15)17)13-7-8-18(25-2)16(22)11-13/h7-8,11,14-15,17,19,22H,3-6,9-10,12H2,1-2H3,(H,21,23)/t14-,15+,17+,19+/m0/s1
InChIKeyYIKCSDQSLXMMKX-BUIAKZPTSA-N
MW363.45 g/mol
LogP2.94
Rot. Bonds6

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

N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (PubChem CID 110152952) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
PubChem CID110152952
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC NameN-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc(OC)c(O)c2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C20H29NO5/c1-24-10-9-20(23)21-15-12-19(26-17-6-4-3-5-14(15)17)13-7-8-18(25-2)16(22)11-13/h7-8,11,14-15,17,19,22H,3-6,9-10,12H2,1-2H3,(H,21,23)/t14-,15+,17+,19+/m0/s1
InChIKeyYIKCSDQSLXMMKX-BUIAKZPTSA-N
XLogP2.94
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide 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 N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (CID 110152952) is N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C[C@H](c2ccc(OC)c(O)c2)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The InChIKey is YIKCSDQSLXMMKX-BUIAKZPTSA-N. The full InChI is InChI=1S/C20H29NO5/c1-24-10-9-20(23)21-15-12-19(26-17-6-4-3-5-14(15)17)13-7-8-18(25-2)16(22)11-13/h7-8,11,14-15,17,19,22H,3-6,9-10,12H2,1-2H3,(H,21,23)/t14-,15+,17+,19+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide has a molecular weight of 363.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-(3-hydroxy-4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110152952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).