[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate

C21H20O5 — CID 70973156

IUPAC[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)C=COC1COC(=O)c1ccccc1
InChIInChI=1S/C21H20O5/c1-21(15-26-20(23)17-10-6-3-7-11-17)12-13-24-18(21)14-25-19(22)16-8-4-2-5-9-16/h2-13,18H,14-15H2,1H3
InChIKeyVMPPUMUPHFZRJF-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.62
Rot. Bonds6

About [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate

[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate (PubChem CID 70973156) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate
PubChem CID70973156
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)C=COC1COC(=O)c1ccccc1
InChIInChI=1S/C21H20O5/c1-21(15-26-20(23)17-10-6-3-7-11-17)12-13-24-18(21)14-25-19(22)16-8-4-2-5-9-16/h2-13,18H,14-15H2,1H3
InChIKeyVMPPUMUPHFZRJF-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R,4R,5R)-1,5-dihydroxy-4-methoxy-3-oxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 22887290
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
(3-fluoro-4-hydroxy-4-methyloxolan-2-yl)methyl benzoate
CID 123554530
[(2R,3R,4R)-3-(difluoromethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl benzoate
CID 174224824
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl)methyl benzoate
CID 144931017

Frequently Asked Questions

What is the IUPAC name of [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate?
The IUPAC name of [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate (CID 70973156) is [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate.
What is the SMILES notation for [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate?
The canonical SMILES for [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate is CC1(COC(=O)c2ccccc2)C=COC1COC(=O)c1ccccc1.
What is the InChIKey of [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate?
The InChIKey is VMPPUMUPHFZRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(15-26-20(23)17-10-6-3-7-11-17)12-13-24-18(21)14-25-19(22)16-8-4-2-5-9-16/h2-13,18H,14-15H2,1H3.
What are the key properties of [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate?
[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate is sourced from PubChem (CID 70973156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).