2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol

C34H40N2O2 — CID 135874439

IUPAC2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESCC1(C)[C@H]2CC=C([C@@H](/N=C/c3ccccc3O)[C@H](/N=C/c3ccccc3O)C3=CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C34H40N2O2/c1-33(2)23-13-15-25(27(33)17-23)31(35-19-21-9-5-7-11-29(21)37)32(36-20-22-10-6-8-12-30(22)38)26-16-14-24-18-28(26)34(24,3)4/h5-12,15-16,19-20,23-24,27-28,31-32,37-38H,13-14,17-18H2,1-4H3/b35-19+,36-20+/t23-,24-,27-,28-,31+,32+/m0/s1
InChIKeyQFVPKIORQYECGH-FOOJPNEJSA-N
MW508.71 g/mol
LogP7.36
Rot. Bonds7

About 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol

2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (PubChem CID 135874439) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
PubChem CID135874439
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC Name2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol
SMILESCC1(C)[C@H]2CC=C([C@@H](/N=C/c3ccccc3O)[C@H](/N=C/c3ccccc3O)C3=CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2
InChIInChI=1S/C34H40N2O2/c1-33(2)23-13-15-25(27(33)17-23)31(35-19-21-9-5-7-11-29(21)37)32(36-20-22-10-6-8-12-30(22)38)26-16-14-24-18-28(26)34(24,3)4/h5-12,15-16,19-20,23-24,27-28,31-32,37-38H,13-14,17-18H2,1-4H3/b35-19+,36-20+/t23-,24-,27-,28-,31+,32+/m0/s1
InChIKeyQFVPKIORQYECGH-FOOJPNEJSA-N
XLogP7.36
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The IUPAC name of 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol (CID 135874439) is 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The canonical SMILES for 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is CC1(C)[C@H]2CC=C([C@@H](/N=C/c3ccccc3O)[C@H](/N=C/c3ccccc3O)C3=CC[C@H]4C[C@@H]3C4(C)C)[C@@H]1C2.
What is the InChIKey of 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
The InChIKey is QFVPKIORQYECGH-FOOJPNEJSA-N. The full InChI is InChI=1S/C34H40N2O2/c1-33(2)23-13-15-25(27(33)17-23)31(35-19-21-9-5-7-11-29(21)37)32(36-20-22-10-6-8-12-30(22)38)26-16-14-24-18-28(26)34(24,3)4/h5-12,15-16,19-20,23-24,27-28,31-32,37-38H,13-14,17-18H2,1-4H3/b35-19+,36-20+/t23-,24-,27-,28-,31+,32+/m0/s1.
What are the key properties of 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol?
2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol has a molecular weight of 508.71 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-1,2-bis[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol is sourced from PubChem (CID 135874439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).