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

C23H33NO3 — CID 110134381

IUPACN-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=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/C23H33NO3/c1-6-18(25)24-21-22(4,5)16-11-17-20(27-8-7-23(17,21)12-16)15-9-13(2)19(26)14(3)10-15/h9-10,16-17,20-21,26H,6-8,11-12H2,1-5H3,(H,24,25)/t16-,17-,20-,21+,23?/m1/s1
InChIKeyHEBRIWYUPPGSAH-WIKRAHGDSA-N
MW371.52 g/mol
LogP4.42
Rot. Bonds3

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

N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 110134381) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID110134381
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC NameN-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=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/C23H33NO3/c1-6-18(25)24-21-22(4,5)16-11-17-20(27-8-7-23(17,21)12-16)15-9-13(2)19(26)14(3)10-15/h9-10,16-17,20-21,26H,6-8,11-12H2,1-5H3,(H,24,25)/t16-,17-,20-,21+,23?/m1/s1
InChIKeyHEBRIWYUPPGSAH-WIKRAHGDSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 110134381) is N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=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,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is HEBRIWYUPPGSAH-WIKRAHGDSA-N. The full InChI is InChI=1S/C23H33NO3/c1-6-18(25)24-21-22(4,5)16-11-17-20(27-8-7-23(17,21)12-16)15-9-13(2)19(26)14(3)10-15/h9-10,16-17,20-21,26H,6-8,11-12H2,1-5H3,(H,24,25)/t16-,17-,20-,21+,23?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 371.52 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 110134381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).