2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide

C22H32N2O5 — CID 110142482

IUPAC2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OCC(N)=O
InChIInChI=1S/C22H32N2O5/c1-13-5-7-16-18(9-13)29-20(11-22(16,3)24-14(2)25)15-6-8-17(19(10-15)27-4)28-12-21(23)26/h6,8,10,13,16,18,20H,5,7,9,11-12H2,1-4H3,(H2,23,26)(H,24,25)/t13-,16-,18-,20-,22-/m1/s1
InChIKeyAAWWTKUOMQGBNT-NROQGZOISA-N
MW404.51 g/mol
LogP2.72
Rot. Bonds6

About 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide

2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide (PubChem CID 110142482) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
PubChem CID110142482
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OCC(N)=O
InChIInChI=1S/C22H32N2O5/c1-13-5-7-16-18(9-13)29-20(11-22(16,3)24-14(2)25)15-6-8-17(19(10-15)27-4)28-12-21(23)26/h6,8,10,13,16,18,20H,5,7,9,11-12H2,1-4H3,(H2,23,26)(H,24,25)/t13-,16-,18-,20-,22-/m1/s1
InChIKeyAAWWTKUOMQGBNT-NROQGZOISA-N
XLogP2.72
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide (CID 110142482) is 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide is COc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide?
The InChIKey is AAWWTKUOMQGBNT-NROQGZOISA-N. The full InChI is InChI=1S/C22H32N2O5/c1-13-5-7-16-18(9-13)29-20(11-22(16,3)24-14(2)25)15-6-8-17(19(10-15)27-4)28-12-21(23)26/h6,8,10,13,16,18,20H,5,7,9,11-12H2,1-4H3,(H2,23,26)(H,24,25)/t13-,16-,18-,20-,22-/m1/s1.
What are the key properties of 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide?
2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 110142482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).