(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione

C26H38O3 — CID 24809232

IUPAC(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
SMILESCC(C)=CCC[C@@]1(C)[C@@H]2C(=O)CC[C@@](CC=C(C)C)(C2=O)C(=O)[C@@H]1CC=C(C)C
InChIInChI=1S/C26H38O3/c1-17(2)9-8-14-25(7)20(11-10-18(3)4)23(28)26(15-12-19(5)6)16-13-21(27)22(25)24(26)29/h9-10,12,20,22H,8,11,13-16H2,1-7H3/t20-,22+,25+,26+/m0/s1
InChIKeyGPYTXFODOHELGJ-STVNMGNLSA-N
MW398.59 g/mol
LogP6.19
Rot. Bonds7

About (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione

(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione (PubChem CID 24809232) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
PubChem CID24809232
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
SMILESCC(C)=CCC[C@@]1(C)[C@@H]2C(=O)CC[C@@](CC=C(C)C)(C2=O)C(=O)[C@@H]1CC=C(C)C
InChIInChI=1S/C26H38O3/c1-17(2)9-8-14-25(7)20(11-10-18(3)4)23(28)26(15-12-19(5)6)16-13-21(27)22(25)24(26)29/h9-10,12,20,22H,8,11,13-16H2,1-7H3/t20-,22+,25+,26+/m0/s1
InChIKeyGPYTXFODOHELGJ-STVNMGNLSA-N
XLogP6.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione with MolForge

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

Launch Full Analysis

Related Compounds

7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123623973
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548
ethyl 3-[(1R,3R,4S)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-2,6-dioxocyclohexyl]propanoate
CID 101461629
(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129926
(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 71499430
3,3-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 73214634
(5R,6R,7R)-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123775681
(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129927
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548
(1S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135013790

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione?
The IUPAC name of (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione (CID 24809232) is (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione.
What is the SMILES notation for (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione?
The canonical SMILES for (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione is CC(C)=CCC[C@@]1(C)[C@@H]2C(=O)CC[C@@](CC=C(C)C)(C2=O)C(=O)[C@@H]1CC=C(C)C.
What is the InChIKey of (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione?
The InChIKey is GPYTXFODOHELGJ-STVNMGNLSA-N. The full InChI is InChI=1S/C26H38O3/c1-17(2)9-8-14-25(7)20(11-10-18(3)4)23(28)26(15-12-19(5)6)16-13-21(27)22(25)24(26)29/h9-10,12,20,22H,8,11,13-16H2,1-7H3/t20-,22+,25+,26+/m0/s1.
What are the key properties of (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione?
(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione has a molecular weight of 398.59 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione is sourced from PubChem (CID 24809232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).