1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate

C20H22O4 — CID 19884220

IUPAC1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
SMILESCC(CC1COC(c2ccccc2)OC1)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O4/c1-15(24-19(21)17-8-4-2-5-9-17)12-16-13-22-20(23-14-16)18-10-6-3-7-11-18/h2-11,15-16,20H,12-14H2,1H3
InChIKeyQWXCRVYHHRPUGG-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.98
Rot. Bonds5

About 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate

1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate (PubChem CID 19884220) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate.

Molecular Properties

Compound Name1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
PubChem CID19884220
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate
SMILESCC(CC1COC(c2ccccc2)OC1)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O4/c1-15(24-19(21)17-8-4-2-5-9-17)12-16-13-22-20(23-14-16)18-10-6-3-7-11-18/h2-11,15-16,20H,12-14H2,1H3
InChIKeyQWXCRVYHHRPUGG-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
3-acetyloxybutan-2-yl 4-(5-butyl-1,3-dioxan-2-yl)benzoate
CID 54118062
[(2S)-pentan-2-yl] benzoate
CID 101019298
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
[(1S)-1-[(2R,3S)-3-phenyloxiran-2-yl]ethyl] benzoate
CID 135903539
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
CID 92858858
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate?
The IUPAC name of 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate (CID 19884220) is 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate.
What is the SMILES notation for 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate?
The canonical SMILES for 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate is CC(CC1COC(c2ccccc2)OC1)OC(=O)c1ccccc1.
What is the InChIKey of 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate?
The InChIKey is QWXCRVYHHRPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-15(24-19(21)17-8-4-2-5-9-17)12-16-13-22-20(23-14-16)18-10-6-3-7-11-18/h2-11,15-16,20H,12-14H2,1H3.
What are the key properties of 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate?
1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate has a molecular weight of 326.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1,3-dioxan-5-yl)propan-2-yl benzoate is sourced from PubChem (CID 19884220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).