3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione

C25H34O5 — CID 74340851

IUPAC3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione
SMILESCC(=O)C1CC23C(=O)C(C)(CC2C1(C)C)C(=O)C(CC=C(C)C)(C(=O)C(C)C)C3=O
InChIInChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3
InChIKeyYWCYHQDJGKSIEV-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.92
Rot. Bonds5

About 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione

3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione (PubChem CID 74340851) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione.

Molecular Properties

Compound Name3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione
PubChem CID74340851
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione
SMILESCC(=O)C1CC23C(=O)C(C)(CC2C1(C)C)C(=O)C(CC=C(C)C)(C(=O)C(C)C)C3=O
InChIInChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3
InChIKeyYWCYHQDJGKSIEV-UHFFFAOYSA-N
XLogP3.92
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101473446
(1R,3S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163032863
(3S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10246917
2-hydroxy-2,4,4-tris(3-methylbut-2-enyl)-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
CID 162813781
(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,3R,4R,5S,7R,8S)-8-hydroxy-4,7-dimethyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
CID 44575718
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
(1S,5S)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101491236
(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 126550261
(1S,5S,7R)-4-hydroxy-5,8,8-trimethyl-1,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 10993379
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 132965802
(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 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione?
The IUPAC name of 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione (CID 74340851) is 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione.
What is the SMILES notation for 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione?
The canonical SMILES for 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione is CC(=O)C1CC23C(=O)C(C)(CC2C1(C)C)C(=O)C(CC=C(C)C)(C(=O)C(C)C)C3=O.
What is the InChIKey of 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione?
The InChIKey is YWCYHQDJGKSIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3.
What are the key properties of 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione?
3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione has a molecular weight of 414.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,4,7-trimethyl-9-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undecane-8,10,11-trione is sourced from PubChem (CID 74340851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).