N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C22H31NO2 — CID 110153175

IUPACN-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCc4ccccc4)OCCC31C2
InChIInChI=1S/C22H31NO2/c1-15(24)23-20-21(2,3)17-13-18-19(25-12-11-22(18,20)14-17)10-9-16-7-5-4-6-8-16/h4-8,17-20H,9-14H2,1-3H3,(H,23,24)/t17-,18-,19-,20+,22?/m1/s1
InChIKeyOCQVHGWRGVFNCF-LBZTZSLCSA-N
MW341.49 g/mol
LogP3.97
Rot. Bonds4

About N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 110153175) has the molecular formula C22H31NO2 and a molecular weight of 341.49 g/mol. Its IUPAC name is N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID110153175
Molecular FormulaC22H31NO2
Molecular Weight341.49 g/mol
Exact Mass341.24
IUPAC NameN-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCc4ccccc4)OCCC31C2
InChIInChI=1S/C22H31NO2/c1-15(24)23-20-21(2,3)17-13-18-19(25-12-11-22(18,20)14-17)10-9-16-7-5-4-6-8-16/h4-8,17-20H,9-14H2,1-3H3,(H,23,24)/t17-,18-,19-,20+,22?/m1/s1
InChIKeyOCQVHGWRGVFNCF-LBZTZSLCSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide 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-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 110153175) is N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCc4ccccc4)OCCC31C2.
What is the InChIKey of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is OCQVHGWRGVFNCF-LBZTZSLCSA-N. The full InChI is InChI=1S/C22H31NO2/c1-15(24)23-20-21(2,3)17-13-18-19(25-12-11-22(18,20)14-17)10-9-16-7-5-4-6-8-16/h4-8,17-20H,9-14H2,1-3H3,(H,23,24)/t17-,18-,19-,20+,22?/m1/s1.
What are the key properties of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 341.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 110153175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).