4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

C35H47NO — CID 137175881

IUPAC4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
SMILESC[C@@H](/N=C/c1cc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1)c1ccccc1
InChIInChI=1S/C35H47NO/c1-22(24-11-9-8-10-12-24)36-21-23-17-27(29-19-25-13-15-34(29,6)32(25,2)3)31(37)28(18-23)30-20-26-14-16-35(30,7)33(26,4)5/h8-12,17-18,21-22,25-26,29-30,37H,13-16,19-20H2,1-7H3/b36-21+/t22-,25+,26+,29-,30-,34-,35-/m1/s1
InChIKeyPUXYAAWRIUUEST-JEGKFCEBSA-N
MW497.77 g/mol
LogP9.43
Rot. Bonds5

About 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol

4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol (PubChem CID 137175881) has the molecular formula C35H47NO and a molecular weight of 497.77 g/mol. Its IUPAC name is 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol.

Molecular Properties

Compound Name4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
PubChem CID137175881
Molecular FormulaC35H47NO
Molecular Weight497.77 g/mol
Exact Mass497.37
IUPAC Name4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
SMILESC[C@@H](/N=C/c1cc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1)c1ccccc1
InChIInChI=1S/C35H47NO/c1-22(24-11-9-8-10-12-24)36-21-23-17-27(29-19-25-13-15-34(29,6)32(25,2)3)31(37)28(18-23)30-20-26-14-16-35(30,7)33(26,4)5/h8-12,17-18,21-22,25-26,29-30,37H,13-16,19-20H2,1-7H3/b36-21+/t22-,25+,26+,29-,30-,34-,35-/m1/s1
InChIKeyPUXYAAWRIUUEST-JEGKFCEBSA-N
XLogP9.43
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-phenylethyl]iminomethyl]-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 135908468
4-(hydroxymethyl)-2,6-bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
CID 142768919
4-[[4-hydroxy-3-methyl-5-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-2-methyl-6-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 66574063
2-methoxy-6-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol
CID 3035148
11-[[(1R)-1-phenylethyl]iminomethyl]-26,28-di(propan-2-yloxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 136729199
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743
1-(3,5-dimethoxyphenyl)-N-(1-phenylethyl)methanimine
CID 134883991
2-[(dimethylamino)methyl]-4-methyl-6-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenol
CID 142766092
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]iminomethyl]phenol
CID 137047925
1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 18593469
[2-methyl-1-phenyl-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] hydrogen sulfate
CID 141260528

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The IUPAC name of 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol (CID 137175881) is 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol.
What is the SMILES notation for 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The canonical SMILES for 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol is C[C@@H](/N=C/c1cc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c(O)c([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1)c1ccccc1.
What is the InChIKey of 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
The InChIKey is PUXYAAWRIUUEST-JEGKFCEBSA-N. The full InChI is InChI=1S/C35H47NO/c1-22(24-11-9-8-10-12-24)36-21-23-17-27(29-19-25-13-15-34(29,6)32(25,2)3)31(37)28(18-23)30-20-26-14-16-35(30,7)33(26,4)5/h8-12,17-18,21-22,25-26,29-30,37H,13-16,19-20H2,1-7H3/b36-21+/t22-,25+,26+,29-,30-,34-,35-/m1/s1.
What are the key properties of 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol?
4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol has a molecular weight of 497.77 g/mol, XLogP of 9.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-phenylethyl]iminomethyl]-2,6-bis[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]phenol is sourced from PubChem (CID 137175881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).