(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate

C26H28O4 — CID 170939204

IUPAC(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
SMILESCC(C)C12C=CC(C)(CC1)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H28O4/c1-18(2)26-16-14-25(3,15-17-26)21(29-23(27)19-10-6-4-7-11-19)22(26)30-24(28)20-12-8-5-9-13-20/h4-14,16,18,21-22H,15,17H2,1-3H3
InChIKeyCWEARNITIORZHU-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.45
Rot. Bonds5

About (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate

(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate (PubChem CID 170939204) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
PubChem CID170939204
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate
SMILESCC(C)C12C=CC(C)(CC1)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H28O4/c1-18(2)26-16-14-25(3,15-17-26)21(29-23(27)19-10-6-4-7-11-19)22(26)30-24(28)20-12-8-5-9-13-20/h4-14,16,18,21-22H,15,17H2,1-3H3
InChIKeyCWEARNITIORZHU-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 14244006
(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939251
[5-benzoyloxy-1,8-dimethyl-3,6-bis(methylphosphanyl)-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl] benzoate
CID 174181863
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(5-benzoyloxy-1-methyl-8-propan-2-yl-4-tetracyclo[6.2.2.13,6.02,7]tridecanyl) benzoate
CID 170674318
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
(1-methylcyclopropyl) benzoate
CID 14416714
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate?
The IUPAC name of (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate (CID 170939204) is (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate?
The canonical SMILES for (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate is CC(C)C12C=CC(C)(CC1)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate?
The InChIKey is CWEARNITIORZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-18(2)26-16-14-25(3,15-17-26)21(29-23(27)19-10-6-4-7-11-19)22(26)30-24(28)20-12-8-5-9-13-20/h4-14,16,18,21-22H,15,17H2,1-3H3.
What are the key properties of (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate?
(3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl) benzoate is sourced from PubChem (CID 170939204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).