(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol

C27H27NO — CID 102265017

IUPAC(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1=C[C@@](O)(c2ccccc2-c2cccc(-c3ccccc3)n2)C2CC1C2(C)C
InChIInChI=1S/C27H27NO/c1-18-17-27(29,25-16-22(18)26(25,2)3)21-13-8-7-12-20(21)24-15-9-14-23(28-24)19-10-5-4-6-11-19/h4-15,17,22,25,29H,16H2,1-3H3/t22?,25?,27-/m1/s1
InChIKeyUNVIYSMLOQFSFP-GHTCIJBCSA-N
MW381.52 g/mol
LogP6.23
Rot. Bonds3

About (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol

(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol (PubChem CID 102265017) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol.

Molecular Properties

Compound Name(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol
PubChem CID102265017
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1=C[C@@](O)(c2ccccc2-c2cccc(-c3ccccc3)n2)C2CC1C2(C)C
InChIInChI=1S/C27H27NO/c1-18-17-27(29,25-16-22(18)26(25,2)3)21-13-8-7-12-20(21)24-15-9-14-23(28-24)19-10-5-4-6-11-19/h4-15,17,22,25,29H,16H2,1-3H3/t22?,25?,27-/m1/s1
InChIKeyUNVIYSMLOQFSFP-GHTCIJBCSA-N
XLogP6.23
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol with MolForge

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Related Compounds

3-(4,6-Diphenyl-2-pyridinyl)phenol
CID 46887130
2,6-Bis(diphenylhydroxymethyl)piperidine
CID 94051
1-(4-methylphenyl)-1-(3-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)ethanol
CID 10402261
(1-(2-(6-(Tert-butyl)pyridin-3-yl)ethyl)piperidin-4-yl)diphenylmethanol
CID 118322602
1,1'-(Pyridine-2,6-diyl)bis(1,2-diphenylethan-1-ol)
CID 94052
2,6-Bis(dibenzylhydroxymethyl)piperidines
CID 94053
1,2-Diphenyl-1-(pyridin-2-yl)pentan-2-ol
CID 236209
2-[6-[2,2-Bis(4-fluorophenyl)-2-hydroxyethyl]-2-pyridinyl]-1,1-bis(4-fluorophenyl)ethanol
CID 102372871
1,3,3-Trimethyl-2-(6-phenyl-2-pyridinyl)bicyclo[2.2.1]heptan-2-ol
CID 135009825
4-(4-Fluorophenyl)-2-(1-methylethyl)-6-phenyl-3-pyridinemethanol
CID 14460148
[4-(4-Fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]methanol
CID 15099525
[6-(2-Benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]methanol
CID 15099526

Frequently Asked Questions

What is the IUPAC name of (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol?
The IUPAC name of (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol (CID 102265017) is (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol.
What is the SMILES notation for (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol?
The canonical SMILES for (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol is CC1=C[C@@](O)(c2ccccc2-c2cccc(-c3ccccc3)n2)C2CC1C2(C)C.
What is the InChIKey of (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol?
The InChIKey is UNVIYSMLOQFSFP-GHTCIJBCSA-N. The full InChI is InChI=1S/C27H27NO/c1-18-17-27(29,25-16-22(18)26(25,2)3)21-13-8-7-12-20(21)24-15-9-14-23(28-24)19-10-5-4-6-11-19/h4-15,17,22,25,29H,16H2,1-3H3/t22?,25?,27-/m1/s1.
What are the key properties of (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol?
(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol has a molecular weight of 381.52 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol is sourced from PubChem (CID 102265017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).