(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate

C26H30O4 — CID 170939221

IUPAC(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
SMILESCC(C)C1CC2C(C)CC1C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H30O4/c1-16(2)20-15-21-17(3)14-22(20)24(30-26(28)19-12-8-5-9-13-19)23(21)29-25(27)18-10-6-4-7-11-18/h4-13,16-17,20-24H,14-15H2,1-3H3
InChIKeyOLJGOZUBZMCCBH-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.39
Rot. Bonds5

About (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate

(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate (PubChem CID 170939221) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
PubChem CID170939221
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
SMILESCC(C)C1CC2C(C)CC1C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H30O4/c1-16(2)20-15-21-17(3)14-22(20)24(30-26(28)19-12-8-5-9-13-19)23(21)29-25(27)18-10-6-4-7-11-18/h4-13,16-17,20-24H,14-15H2,1-3H3
InChIKeyOLJGOZUBZMCCBH-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The IUPAC name of (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate (CID 170939221) is (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The canonical SMILES for (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate is CC(C)C1CC2C(C)CC1C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The InChIKey is OLJGOZUBZMCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-16(2)20-15-21-17(3)14-22(20)24(30-26(28)19-12-8-5-9-13-19)23(21)29-25(27)18-10-6-4-7-11-18/h4-13,16-17,20-24H,14-15H2,1-3H3.
What are the key properties of (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate has a molecular weight of 406.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate is sourced from PubChem (CID 170939221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).