3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid

C35H46O6 — CID 3897

IUPAC3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(CC(=O)O)c3ccccc3)(C(=O)C(C(=O)CC(C)C)=C2O)C1(C)C
InChIInChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38)
InChIKeyNOURDCRRJHGPSF-UHFFFAOYSA-N
MW562.75 g/mol
LogP7.56
Rot. Bonds11

About 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid

3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid (PubChem CID 3897) has the molecular formula C35H46O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid
PubChem CID3897
Molecular FormulaC35H46O6
Molecular Weight562.75 g/mol
Exact Mass562.33
IUPAC Name3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid
SMILESCC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(CC(=O)O)c3ccccc3)(C(=O)C(C(=O)CC(C)C)=C2O)C1(C)C
InChIInChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38)
InChIKeyNOURDCRRJHGPSF-UHFFFAOYSA-N
XLogP7.56
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid with MolForge

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Related Compounds

4-Cyclohexene-1,3-dione, 5-hydroxy-2,2,6,6-tetramethyl-4-(1-oxo-3-phenylpropyl)-
CID 3014646
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5172137
Nemorosone
CID 637105
6-Epi-Clusianone
CID 5323504
Methyl 5-cinnamoyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 5718935
5-Benzoyl-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester
CID 2834789
1-Benzoyl-2-hydroxy-8,8-dimethyl-3,5,7-tris(3-methyl-2-butenyl)-bicyclo-[3.3.1]-non-2-ene-4,9-dione
CID 9806094
1-Benzoyl-4-hydroxy-6,6-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 70300230
7-Epiclusianone
CID 5471610
Clusianone
CID 44593352
Epiclusianone
CID 44565754
(6Z)-5-hydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 155530565

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid (CID 3897) is 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid is CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(CC(=O)O)c3ccccc3)(C(=O)C(C(=O)CC(C)C)=C2O)C1(C)C.
What is the InChIKey of 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid?
The InChIKey is NOURDCRRJHGPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38).
What are the key properties of 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid?
3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid has a molecular weight of 562.75 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid is sourced from PubChem (CID 3897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).