[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate

C20H16O6 — CID 170851440

IUPAC[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate
SMILESO=C1C[C@@H](COC(=O)c2ccccc2)OC=C1OC(=O)c1ccccc1
InChIInChI=1S/C20H16O6/c21-17-11-16(12-25-19(22)14-7-3-1-4-8-14)24-13-18(17)26-20(23)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/t16-/m0/s1
InChIKeyNPIJOFXVSZQPEB-INIZCTEOSA-N
MW352.34 g/mol
LogP2.90
Rot. Bonds5

About [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate

[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate (PubChem CID 170851440) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate
PubChem CID170851440
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate
SMILESO=C1C[C@@H](COC(=O)c2ccccc2)OC=C1OC(=O)c1ccccc1
InChIInChI=1S/C20H16O6/c21-17-11-16(12-25-19(22)14-7-3-1-4-8-14)24-13-18(17)26-20(23)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/t16-/m0/s1
InChIKeyNPIJOFXVSZQPEB-INIZCTEOSA-N
XLogP2.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl)methyl benzoate
CID 71439554
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
CID 123592452
[(3aR,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-4-yl]methyl benzoate
CID 15667489
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
CID 131847754

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate?
The IUPAC name of [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate (CID 170851440) is [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate is O=C1C[C@@H](COC(=O)c2ccccc2)OC=C1OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate?
The InChIKey is NPIJOFXVSZQPEB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16O6/c21-17-11-16(12-25-19(22)14-7-3-1-4-8-14)24-13-18(17)26-20(23)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/t16-/m0/s1.
What are the key properties of [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate?
[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate has a molecular weight of 352.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate is sourced from PubChem (CID 170851440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).