[3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate

C28H35O4P — CID 174205317

IUPAC[3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2C(OC(=O)c3ccc(C)c(C)c3)C3(CP)CCC2(C)CC3)cc1C
InChIInChI=1S/C28H35O4P/c1-17-6-8-21(14-19(17)3)25(29)31-23-24(28(16-33)12-10-27(23,5)11-13-28)32-26(30)22-9-7-18(2)20(4)15-22/h6-9,14-15,23-24H,10-13,16,33H2,1-5H3
InChIKeyUSJWGVXUTSKCQU-UHFFFAOYSA-N
MW466.56 g/mol
LogP6.13
Rot. Bonds5

About [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate

[3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate (PubChem CID 174205317) has the molecular formula C28H35O4P and a molecular weight of 466.56 g/mol. Its IUPAC name is [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate
PubChem CID174205317
Molecular FormulaC28H35O4P
Molecular Weight466.56 g/mol
Exact Mass466.23
IUPAC Name[3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC2C(OC(=O)c3ccc(C)c(C)c3)C3(CP)CCC2(C)CC3)cc1C
InChIInChI=1S/C28H35O4P/c1-17-6-8-21(14-19(17)3)25(29)31-23-24(28(16-33)12-10-27(23,5)11-13-28)32-26(30)22-9-7-18(2)20(4)15-22/h6-9,14-15,23-24H,10-13,16,33H2,1-5H3
InChIKeyUSJWGVXUTSKCQU-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate with MolForge

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Related Compounds

cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
chloro 3,4-dimethylbenzoate
CID 174727966
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate
CID 170939227
(4-ethylcyclohexyl) 3-amino-4-methylbenzoate
CID 64773835
(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
CID 104783924
(3,4-dimethylphenyl)-(1-hydroxycyclopentyl)methanone
CID 103447660
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
[(2R,3S,5S)-2-(benzoyloxymethyl)-5-methyloxolan-3-yl] 3,4-dimethylbenzoate
CID 70667366
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate?
The IUPAC name of [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate (CID 174205317) is [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate?
The canonical SMILES for [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OC2C(OC(=O)c3ccc(C)c(C)c3)C3(CP)CCC2(C)CC3)cc1C.
What is the InChIKey of [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate?
The InChIKey is USJWGVXUTSKCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35O4P/c1-17-6-8-21(14-19(17)3)25(29)31-23-24(28(16-33)12-10-27(23,5)11-13-28)32-26(30)22-9-7-18(2)20(4)15-22/h6-9,14-15,23-24H,10-13,16,33H2,1-5H3.
What are the key properties of [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate?
[3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate has a molecular weight of 466.56 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylbenzoyl)oxy-1-methyl-4-(phosphanylmethyl)-2-bicyclo[2.2.2]octanyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 174205317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).