[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate

C25H28O4 — CID 59525184

IUPAC[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
SMILESCC1C2CC(COC(=O)c3ccccc3)C(COC(=O)c3ccccc3)(C2)C1C
InChIInChI=1S/C25H28O4/c1-17-18(2)25(16-29-24(27)20-11-7-4-8-12-20)14-21(17)13-22(25)15-28-23(26)19-9-5-3-6-10-19/h3-12,17-18,21-22H,13-16H2,1-2H3
InChIKeyOGGFFHZOUQMHBQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.00
Rot. Bonds6

About [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate

[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate (PubChem CID 59525184) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate.

Molecular Properties

Compound Name[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
PubChem CID59525184
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
SMILESCC1C2CC(COC(=O)c3ccccc3)C(COC(=O)c3ccccc3)(C2)C1C
InChIInChI=1S/C25H28O4/c1-17-18(2)25(16-29-24(27)20-11-7-4-8-12-20)14-21(17)13-22(25)15-28-23(26)19-9-5-3-6-10-19/h3-12,17-18,21-22H,13-16H2,1-2H3
InChIKeyOGGFFHZOUQMHBQ-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate with MolForge

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Related Compounds

[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1S,9R,11R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 18390578
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 42502773
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 98122977

Frequently Asked Questions

What is the IUPAC name of [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
The IUPAC name of [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate (CID 59525184) is [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate.
What is the SMILES notation for [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
The canonical SMILES for [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate is CC1C2CC(COC(=O)c3ccccc3)C(COC(=O)c3ccccc3)(C2)C1C.
What is the InChIKey of [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
The InChIKey is OGGFFHZOUQMHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-17-18(2)25(16-29-24(27)20-11-7-4-8-12-20)14-21(17)13-22(25)15-28-23(26)19-9-5-3-6-10-19/h3-12,17-18,21-22H,13-16H2,1-2H3.
What are the key properties of [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate has a molecular weight of 392.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate is sourced from PubChem (CID 59525184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).