N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

C23H33NO3 — CID 125021437

IUPACN-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCc1cccc(C)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO
InChIInChI=1S/C23H33NO3/c1-14-6-5-7-15(2)19(14)20-17-12-16-13-23(17,9-11-27-20)21(22(16,3)4)24-18(26)8-10-25/h5-7,16-17,20-21,25H,8-13H2,1-4H3,(H,24,26)/t16-,17-,20+,21+,23-/m1/s1
InChIKeyYJRTUTZIBMSZRN-IJLGJDIWSA-N
MW371.52 g/mol
LogP3.68
Rot. Bonds4

About N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 125021437) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID125021437
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCc1cccc(C)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO
InChIInChI=1S/C23H33NO3/c1-14-6-5-7-15(2)19(14)20-17-12-16-13-23(17,9-11-27-20)21(22(16,3)4)24-18(26)8-10-25/h5-7,16-17,20-21,25H,8-13H2,1-4H3,(H,24,26)/t16-,17-,20+,21+,23-/m1/s1
InChIKeyYJRTUTZIBMSZRN-IJLGJDIWSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 125021437) is N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is Cc1cccc(C)c1[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@@H]3NC(=O)CCO.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is YJRTUTZIBMSZRN-IJLGJDIWSA-N. The full InChI is InChI=1S/C23H33NO3/c1-14-6-5-7-15(2)19(14)20-17-12-16-13-23(17,9-11-27-20)21(22(16,3)4)24-18(26)8-10-25/h5-7,16-17,20-21,25H,8-13H2,1-4H3,(H,24,26)/t16-,17-,20+,21+,23-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 371.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-(2,6-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 125021437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).