[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate

C13H16O5 — CID 59792406

IUPAC[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
SMILESO=C(OCC1(CO)OCCCO1)c1ccccc1
InChIInChI=1S/C13H16O5/c14-9-13(17-7-4-8-18-13)10-16-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2
InChIKeyUCEVJIZNZYIXTM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds4

About [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate

[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate (PubChem CID 59792406) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
PubChem CID59792406
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
SMILESO=C(OCC1(CO)OCCCO1)c1ccccc1
InChIInChI=1S/C13H16O5/c14-9-13(17-7-4-8-18-13)10-16-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2
InChIKeyUCEVJIZNZYIXTM-UHFFFAOYSA-N
XLogP0.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
(1-methylcyclopropyl)methyl benzoate
CID 10465127
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
potassium hydroxymethyl benzoate
CID 22993318
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
CID 12031311
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate?
The IUPAC name of [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate (CID 59792406) is [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate?
The canonical SMILES for [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate is O=C(OCC1(CO)OCCCO1)c1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate?
The InChIKey is UCEVJIZNZYIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-9-13(17-7-4-8-18-13)10-16-12(15)11-5-2-1-3-6-11/h1-3,5-6,14H,4,7-10H2.
What are the key properties of [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate?
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate is sourced from PubChem (CID 59792406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).