(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate

C26H30O4 — CID 170939251

IUPAC(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
SMILESCC(C)C12CCC(CC1)C(C)(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H30O4/c1-18(2)26-16-14-21(15-17-26)25(3,30-23(28)20-12-8-5-9-13-20)24(26)29-22(27)19-10-6-4-7-11-19/h4-13,18,21,24H,14-17H2,1-3H3
InChIKeyKUSBPZJVIWEEMZ-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.67
Rot. Bonds5

About (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate

(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate (PubChem CID 170939251) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
PubChem CID170939251
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
SMILESCC(C)C12CCC(CC1)C(C)(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C26H30O4/c1-18(2)26-16-14-21(15-17-26)25(3,30-23(28)20-12-8-5-9-13-20)24(26)29-22(27)19-10-6-4-7-11-19/h4-13,18,21,24H,14-17H2,1-3H3
InChIKeyKUSBPZJVIWEEMZ-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(1,2-dimethylcyclohexyl) benzoate
CID 67593313
[(3aS,4S,5S,7aS)-4-benzoyloxy-2,2,4-trimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-5-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The IUPAC name of (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate (CID 170939251) is (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The canonical SMILES for (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate is CC(C)C12CCC(CC1)C(C)(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
The InChIKey is KUSBPZJVIWEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-18(2)26-16-14-21(15-17-26)25(3,30-23(28)20-12-8-5-9-13-20)24(26)29-22(27)19-10-6-4-7-11-19/h4-13,18,21,24H,14-17H2,1-3H3.
What are the key properties of (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate?
(3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate has a molecular weight of 406.52 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-3-methyl-1-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate is sourced from PubChem (CID 170939251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).