N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide

C23H35NO3 — CID 110153053

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@H](c2c(C)cccc2C)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C23H35NO3/c1-15-9-10-18-19(13-15)27-20(22-16(2)7-6-8-17(22)3)14-23(18,4)24-21(25)11-12-26-5/h6-8,15,18-20H,9-14H2,1-5H3,(H,24,25)/t15-,18-,19-,20-,23+/m1/s1
InChIKeyGBSHGFOIXAGMJF-FPXAXAJJSA-N
MW373.54 g/mol
LogP4.48
Rot. Bonds5

About N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide

N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110153053) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110153053
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@H](c2c(C)cccc2C)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C23H35NO3/c1-15-9-10-18-19(13-15)27-20(22-16(2)7-6-8-17(22)3)14-23(18,4)24-21(25)11-12-26-5/h6-8,15,18-20H,9-14H2,1-5H3,(H,24,25)/t15-,18-,19-,20-,23+/m1/s1
InChIKeyGBSHGFOIXAGMJF-FPXAXAJJSA-N
XLogP4.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110153053) is N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@]1(C)C[C@H](c2c(C)cccc2C)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is GBSHGFOIXAGMJF-FPXAXAJJSA-N. The full InChI is InChI=1S/C23H35NO3/c1-15-9-10-18-19(13-15)27-20(22-16(2)7-6-8-17(22)3)14-23(18,4)24-21(25)11-12-26-5/h6-8,15,18-20H,9-14H2,1-5H3,(H,24,25)/t15-,18-,19-,20-,23+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide has a molecular weight of 373.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).