[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate

C24H36O4 — CID 162964587

IUPAC[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate
SMILESCC(=O)OC1CC(C(C)=CCC=C(C)C)C2C3C(C)CCC3(OC(C)=O)C12C
InChIInChI=1S/C24H36O4/c1-14(2)9-8-10-15(3)19-13-20(27-17(5)25)23(7)22(19)21-16(4)11-12-24(21,23)28-18(6)26/h9-10,16,19-22H,8,11-13H2,1-7H3
InChIKeyULLROVGWICSZTK-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.22
Rot. Bonds5

About [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate

[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate (PubChem CID 162964587) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate.

Molecular Properties

Compound Name[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate
PubChem CID162964587
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate
SMILESCC(=O)OC1CC(C(C)=CCC=C(C)C)C2C3C(C)CCC3(OC(C)=O)C12C
InChIInChI=1S/C24H36O4/c1-14(2)9-8-10-15(3)19-13-20(27-17(5)25)23(7)22(19)21-16(4)11-12-24(21,23)28-18(6)26/h9-10,16,19-22H,8,11-13H2,1-7H3
InChIKeyULLROVGWICSZTK-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate 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

[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
[(1R,2S,3R)-1-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentyl]methyl acetate
CID 15747913
[(1S,3R,4S,5E,8Z,10S,11R)-4-hydroxy-4,8,11-trimethyl-11-(4-methylpent-3-enyl)-7-oxo-3-bicyclo[8.1.0]undeca-5,8-dienyl] acetate
CID 23247440
[(1R,3S)-1,2,2-trimethyl-3-(3-methylbut-2-enyl)cyclopentyl] acetate
CID 70473821
(2-acetyloxy-2-cyanocyclohexyl) acetate
CID 54492124
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
(4R,6S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 86744464
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
[(3S,5R,8R,9R,10R,13R,14R,16S,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101239055
[(3aS,4S,5bR,8S,11aS,13S,13aS,13bS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162855297
(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol
CID 10923616
2-[[(3S,6S,8R,10R,12R,14R)-12-hydroxy-3,4,4,8,10,14-hexamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyloxane-3,4,5-triol
CID 159072430

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate?
The IUPAC name of [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate (CID 162964587) is [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate.
What is the SMILES notation for [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate?
The canonical SMILES for [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate is CC(=O)OC1CC(C(C)=CCC=C(C)C)C2C3C(C)CCC3(OC(C)=O)C12C.
What is the InChIKey of [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate?
The InChIKey is ULLROVGWICSZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-14(2)9-8-10-15(3)19-13-20(27-17(5)25)23(7)22(19)21-16(4)11-12-24(21,23)28-18(6)26/h9-10,16,19-22H,8,11-13H2,1-7H3.
What are the key properties of [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate?
[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate has a molecular weight of 388.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate is sourced from PubChem (CID 162964587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).