4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione

C33H44O4 — CID 163192559

IUPAC4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
SMILESCC(C)=CCC1CC2(CC=C(C)C)CC(=C(O)c3ccccc3)C(=O)C(CC=C(C)C)(CC1(C)O)C2=O
InChIInChI=1S/C33H44O4/c1-22(2)13-14-26-19-32(17-15-23(3)4)20-27(28(34)25-11-9-8-10-12-25)29(35)33(30(32)36,18-16-24(5)6)21-31(26,7)37/h8-13,15-16,26,34,37H,14,17-21H2,1-7H3
InChIKeyNJYJWUQFVIEYHG-UHFFFAOYSA-N
MW504.71 g/mol
LogP7.70
Rot. Bonds7

About 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione

4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione (PubChem CID 163192559) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione.

Molecular Properties

Compound Name4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
PubChem CID163192559
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
SMILESCC(C)=CCC1CC2(CC=C(C)C)CC(=C(O)c3ccccc3)C(=O)C(CC=C(C)C)(CC1(C)O)C2=O
InChIInChI=1S/C33H44O4/c1-22(2)13-14-26-19-32(17-15-23(3)4)20-27(28(34)25-11-9-8-10-12-25)29(35)33(30(32)36,18-16-24(5)6)21-31(26,7)37/h8-13,15-16,26,34,37H,14,17-21H2,1-7H3
InChIKeyNJYJWUQFVIEYHG-UHFFFAOYSA-N
XLogP7.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione?
The IUPAC name of 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione (CID 163192559) is 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione.
What is the SMILES notation for 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione?
The canonical SMILES for 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione is CC(C)=CCC1CC2(CC=C(C)C)CC(=C(O)c3ccccc3)C(=O)C(CC=C(C)C)(CC1(C)O)C2=O.
What is the InChIKey of 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione?
The InChIKey is NJYJWUQFVIEYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-22(2)13-14-26-19-32(17-15-23(3)4)20-27(28(34)25-11-9-8-10-12-25)29(35)33(30(32)36,18-16-24(5)6)21-31(26,7)37/h8-13,15-16,26,34,37H,14,17-21H2,1-7H3.
What are the key properties of 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione?
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione has a molecular weight of 504.71 g/mol, XLogP of 7.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione is sourced from PubChem (CID 163192559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).