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

C25H28O4 — CID 59525180

IUPAC[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
SMILESCC1C2CC(COC(=O)c3ccccc3)(CC2COC(=O)c2ccccc2)C1C
InChIInChI=1S/C25H28O4/c1-17-18(2)25(16-29-24(27)20-11-7-4-8-12-20)13-21(22(17)14-25)15-28-23(26)19-9-5-3-6-10-19/h3-12,17-18,21-22H,13-16H2,1-2H3
InChIKeyUXYDQRHKCBHLOF-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.00
Rot. Bonds6

About [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate

[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate (PubChem CID 59525180) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate.

Molecular Properties

Compound Name[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
PubChem CID59525180
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
SMILESCC1C2CC(COC(=O)c3ccccc3)(CC2COC(=O)c2ccccc2)C1C
InChIInChI=1S/C25H28O4/c1-17-18(2)25(16-29-24(27)20-11-7-4-8-12-20)13-21(22(17)14-25)15-28-23(26)19-9-5-3-6-10-19/h3-12,17-18,21-22H,13-16H2,1-2H3
InChIKeyUXYDQRHKCBHLOF-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 [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525184
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(5S)-3-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-1-yl]methyl benzoate
CID 177154749
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(2R,4S)-4-methyl-1,3-oxathiolan-2-yl]methyl benzoate
CID 163488154
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984

Frequently Asked Questions

What is the IUPAC name of [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
The IUPAC name of [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate (CID 59525180) is [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate.
What is the SMILES notation for [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
The canonical SMILES for [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate is CC1C2CC(COC(=O)c3ccccc3)(CC2COC(=O)c2ccccc2)C1C.
What is the InChIKey of [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
The InChIKey is UXYDQRHKCBHLOF-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)13-21(22(17)14-25)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 [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate?
[4-(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 [4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate is sourced from PubChem (CID 59525180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).