7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

C22H22O2 — CID 155105595

IUPAC7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCC12CC(C=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C2O
InChIInChI=1S/C22H22O2/c1-21-13-17(14-23)22(2,20(21)24)19(16-11-7-4-8-12-16)18(21)15-9-5-3-6-10-15/h3-12,14,17,20,24H,13H2,1-2H3
InChIKeyWXJQFUPPGLILDW-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.20
Rot. Bonds3

About 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde

7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (PubChem CID 155105595) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
PubChem CID155105595
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
SMILESCC12CC(C=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C2O
InChIInChI=1S/C22H22O2/c1-21-13-17(14-23)22(2,20(21)24)19(16-11-7-4-8-12-16)18(21)15-9-5-3-6-10-15/h3-12,14,17,20,24H,13H2,1-2H3
InChIKeyWXJQFUPPGLILDW-UHFFFAOYSA-N
XLogP4.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The IUPAC name of 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde (CID 155105595) is 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde.
What is the SMILES notation for 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The canonical SMILES for 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is CC12CC(C=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C2O.
What is the InChIKey of 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
The InChIKey is WXJQFUPPGLILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-21-13-17(14-23)22(2,20(21)24)19(16-11-7-4-8-12-16)18(21)15-9-5-3-6-10-15/h3-12,14,17,20,24H,13H2,1-2H3.
What are the key properties of 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde?
7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde has a molecular weight of 318.42 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde is sourced from PubChem (CID 155105595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).