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

C22H31NO3 — CID 110135023

IUPACN-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-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](c4cc(C)c(O)c(C)c4)OCCC31C2
InChIInChI=1S/C22H31NO3/c1-12-8-15(9-13(2)18(12)25)19-17-10-16-11-22(17,6-7-26-19)20(21(16,4)5)23-14(3)24/h8-9,16-17,19-20,25H,6-7,10-11H2,1-5H3,(H,23,24)/t16-,17-,19-,20-,22?/m1/s1
InChIKeyCXNXUKZLKULADI-KPAMAVSKSA-N
MW357.49 g/mol
LogP4.03
Rot. Bonds2

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

N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 110135023) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID110135023
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-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](c4cc(C)c(O)c(C)c4)OCCC31C2
InChIInChI=1S/C22H31NO3/c1-12-8-15(9-13(2)18(12)25)19-17-10-16-11-22(17,6-7-26-19)20(21(16,4)5)23-14(3)24/h8-9,16-17,19-20,25H,6-7,10-11H2,1-5H3,(H,23,24)/t16-,17-,19-,20-,22?/m1/s1
InChIKeyCXNXUKZLKULADI-KPAMAVSKSA-N
XLogP4.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 110135023) is N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-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](c4cc(C)c(O)c(C)c4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is CXNXUKZLKULADI-KPAMAVSKSA-N. The full InChI is InChI=1S/C22H31NO3/c1-12-8-15(9-13(2)18(12)25)19-17-10-16-11-22(17,6-7-26-19)20(21(16,4)5)23-14(3)24/h8-9,16-17,19-20,25H,6-7,10-11H2,1-5H3,(H,23,24)/t16-,17-,19-,20-,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 357.49 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 110135023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).