(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate

C23H24O5 — CID 174205170

IUPAC(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
SMILESCOC1CC2CCC1C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C23H24O5/c1-26-19-14-17-12-13-18(19)21(28-23(25)16-10-6-3-7-11-16)20(17)27-22(24)15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3
InChIKeyYALJECJTCOCPCF-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.88
Rot. Bonds5

About (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate

(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate (PubChem CID 174205170) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
PubChem CID174205170
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate
SMILESCOC1CC2CCC1C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1
InChIInChI=1S/C23H24O5/c1-26-19-14-17-12-13-18(19)21(28-23(25)16-10-6-3-7-11-16)20(17)27-22(24)15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3
InChIKeyYALJECJTCOCPCF-UHFFFAOYSA-N
XLogP3.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[3-benzoyloxy-5-[(E)-2-phenylethenyl]-2-bicyclo[2.2.2]octanyl] benzoate
CID 170939262
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
3-benzoyloxy-8-(hydroxymethyl)bicyclo[3.2.1]octane-2-carboxylic acid
CID 71232384
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
(4-methoxycyclohexyl) benzoate
CID 101493670
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate?
The IUPAC name of (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate (CID 174205170) is (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate?
The canonical SMILES for (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate is COC1CC2CCC1C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate?
The InChIKey is YALJECJTCOCPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-26-19-14-17-12-13-18(19)21(28-23(25)16-10-6-3-7-11-16)20(17)27-22(24)15-8-4-2-5-9-15/h2-11,17-21H,12-14H2,1H3.
What are the key properties of (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate?
(3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-5-methoxy-2-bicyclo[2.2.2]octanyl) benzoate is sourced from PubChem (CID 174205170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).