[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate

C34H46O4 — CID 170939227

IUPAC[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(CCCC)cc3)C3(C(C)C)CCC2(C)CC3)cc1
InChIInChI=1S/C34H46O4/c1-6-8-10-25-12-16-27(17-13-25)31(35)37-29-30(34(24(3)4)22-20-33(29,5)21-23-34)38-32(36)28-18-14-26(15-19-28)11-9-7-2/h12-19,24,29-30H,6-11,20-23H2,1-5H3/t29-,30+,33?,34?/m1/s1
InChIKeyXEKAPZOWATXDEF-CRJLVXBKSA-N
MW518.74 g/mol
LogP8.36
Rot. Bonds11

About [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate

[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate (PubChem CID 170939227) has the molecular formula C34H46O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate.

Molecular Properties

Compound Name[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate
PubChem CID170939227
Molecular FormulaC34H46O4
Molecular Weight518.74 g/mol
Exact Mass518.34
IUPAC Name[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(CCCC)cc3)C3(C(C)C)CCC2(C)CC3)cc1
InChIInChI=1S/C34H46O4/c1-6-8-10-25-12-16-27(17-13-25)31(35)37-29-30(34(24(3)4)22-20-33(29,5)21-23-34)38-32(36)28-18-14-26(15-19-28)11-9-7-2/h12-19,24,29-30H,6-11,20-23H2,1-5H3/t29-,30+,33?,34?/m1/s1
InChIKeyXEKAPZOWATXDEF-CRJLVXBKSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate with MolForge

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Related Compounds

[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate
CID 174194407
amino 4-butylbenzoate
CID 68976158
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
CID 170674035
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-methylpentyl 4-butylbenzoate
CID 91723771
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate?
The IUPAC name of [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate (CID 170939227) is [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate.
What is the SMILES notation for [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate?
The canonical SMILES for [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate is CCCCc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(CCCC)cc3)C3(C(C)C)CCC2(C)CC3)cc1.
What is the InChIKey of [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate?
The InChIKey is XEKAPZOWATXDEF-CRJLVXBKSA-N. The full InChI is InChI=1S/C34H46O4/c1-6-8-10-25-12-16-27(17-13-25)31(35)37-29-30(34(24(3)4)22-20-33(29,5)21-23-34)38-32(36)28-18-14-26(15-19-28)11-9-7-2/h12-19,24,29-30H,6-11,20-23H2,1-5H3/t29-,30+,33?,34?/m1/s1.
What are the key properties of [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate?
[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate has a molecular weight of 518.74 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate is sourced from PubChem (CID 170939227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).