[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate

C20H20O6 — CID 1040756

IUPAC[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CO[C@@H](COC(=O)c2ccccc2)CO1)c1ccccc1
InChIInChI=1S/C20H20O6/c21-19(15-7-3-1-4-8-15)25-13-17-11-24-18(12-23-17)14-26-20(22)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+
InChIKeyIUGQYFOYHIEZQN-HDICACEKSA-N
MW356.37 g/mol
LogP2.48
Rot. Bonds6

About [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate (PubChem CID 1040756) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
PubChem CID1040756
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CO[C@@H](COC(=O)c2ccccc2)CO1)c1ccccc1
InChIInChI=1S/C20H20O6/c21-19(15-7-3-1-4-8-15)25-13-17-11-24-18(12-23-17)14-26-20(22)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+
InChIKeyIUGQYFOYHIEZQN-HDICACEKSA-N
XLogP2.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
oxiran-2-ylmethyl 2-(oxiran-2-ylmethyl)-3,3-diphenylprop-2-enoate
CID 87121058
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate (CID 1040756) is [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate is O=C(OC[C@@H]1CO[C@@H](COC(=O)c2ccccc2)CO1)c1ccccc1.
What is the InChIKey of [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate?
The InChIKey is IUGQYFOYHIEZQN-HDICACEKSA-N. The full InChI is InChI=1S/C20H20O6/c21-19(15-7-3-1-4-8-15)25-13-17-11-24-18(12-23-17)14-26-20(22)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18+.
What are the key properties of [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate?
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate has a molecular weight of 356.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate is sourced from PubChem (CID 1040756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).