(1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

C26H36N2O2 — CID 102179628

IUPAC(1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@@H]2C/C(=N/c3ccccc3/N=C3\C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C26H36N2O2/c1-23(2)15-11-19(23)25(5,29)21(13-15)27-17-9-7-8-10-18(17)28-22-14-16-12-20(24(16,3)4)26(22,6)30/h7-10,15-16,19-20,29-30H,11-14H2,1-6H3/b27-21-,28-22+/t15-,16-,19-,20-,25-,26-/m0/s1
InChIKeyFDTJOHWOLCOMDG-UTOCNEABSA-N
MW408.59 g/mol
LogP5.47
Rot. Bonds2

About (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol

(1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (PubChem CID 102179628) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
PubChem CID102179628
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
SMILESCC1(C)[C@@H]2C/C(=N/c3ccccc3/N=C3\C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C26H36N2O2/c1-23(2)15-11-19(23)25(5,29)21(13-15)27-17-9-7-8-10-18(17)28-22-14-16-12-20(24(16,3)4)26(22,6)30/h7-10,15-16,19-20,29-30H,11-14H2,1-6H3/b27-21-,28-22+/t15-,16-,19-,20-,25-,26-/m0/s1
InChIKeyFDTJOHWOLCOMDG-UTOCNEABSA-N
XLogP5.47
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The IUPAC name of (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol (CID 102179628) is (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The canonical SMILES for (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is CC1(C)[C@@H]2C/C(=N/c3ccccc3/N=C3\C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O)[C@@](C)(O)[C@H]1C2.
What is the InChIKey of (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
The InChIKey is FDTJOHWOLCOMDG-UTOCNEABSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-23(2)15-11-19(23)25(5,29)21(13-15)27-17-9-7-8-10-18(17)28-22-14-16-12-20(24(16,3)4)26(22,6)30/h7-10,15-16,19-20,29-30H,11-14H2,1-6H3/b27-21-,28-22+/t15-,16-,19-,20-,25-,26-/m0/s1.
What are the key properties of (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol?
(1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol has a molecular weight of 408.59 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-3-[2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]phenyl]imino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol is sourced from PubChem (CID 102179628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).