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

C23H34N2O5 — CID 110153009

IUPAC2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OCC(N)=O
InChIInChI=1S/C23H34N2O5/c1-5-28-20-11-16(7-9-18(20)29-13-22(24)27)21-12-23(4,25-15(3)26)17-8-6-14(2)10-19(17)30-21/h7,9,11,14,17,19,21H,5-6,8,10,12-13H2,1-4H3,(H2,24,27)(H,25,26)/t14-,17-,19-,21-,23-/m1/s1
InChIKeyZLMKXMOJZDAZJR-KOECYIFESA-N
MW418.53 g/mol
LogP3.11
Rot. Bonds7

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-ethoxyphenoxy]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-ethoxyphenoxy]acetamide (PubChem CID 110153009) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 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-ethoxyphenoxy]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-ethoxyphenoxy]acetamide
PubChem CID110153009
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
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-ethoxyphenoxy]acetamide
SMILESCCOc1cc([C@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC[C@@H](C)C[C@H]3O2)ccc1OCC(N)=O
InChIInChI=1S/C23H34N2O5/c1-5-28-20-11-16(7-9-18(20)29-13-22(24)27)21-12-23(4,25-15(3)26)17-8-6-14(2)10-19(17)30-21/h7,9,11,14,17,19,21H,5-6,8,10,12-13H2,1-4H3,(H2,24,27)(H,25,26)/t14-,17-,19-,21-,23-/m1/s1
InChIKeyZLMKXMOJZDAZJR-KOECYIFESA-N
XLogP3.11
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.11
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-ethoxyphenoxy]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-ethoxyphenoxy]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-ethoxyphenoxy]acetamide (CID 110153009) 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-ethoxyphenoxy]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-ethoxyphenoxy]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-ethoxyphenoxy]acetamide is CCOc1cc([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-ethoxyphenoxy]acetamide?
The InChIKey is ZLMKXMOJZDAZJR-KOECYIFESA-N. The full InChI is InChI=1S/C23H34N2O5/c1-5-28-20-11-16(7-9-18(20)29-13-22(24)27)21-12-23(4,25-15(3)26)17-8-6-14(2)10-19(17)30-21/h7,9,11,14,17,19,21H,5-6,8,10,12-13H2,1-4H3,(H2,24,27)(H,25,26)/t14-,17-,19-,21-,23-/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-ethoxyphenoxy]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-ethoxyphenoxy]acetamide has a molecular weight of 418.53 g/mol, XLogP of 3.11, 7 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-ethoxyphenoxy]acetamide is sourced from PubChem (CID 110153009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).