(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate

C22H22O6 — CID 12897407

IUPAC(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
SMILESCCOC1C=CC(OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O1
InChIInChI=1S/C22H22O6/c1-2-25-20-14-13-18(28-22(24)17-11-7-4-8-12-17)19(27-20)15-26-21(23)16-9-5-3-6-10-16/h3-14,18-20H,2,15H2,1H3
InChIKeyLIXSXQOCTWANFJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.39
Rot. Bonds7

About (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate

(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate (PubChem CID 12897407) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
PubChem CID12897407
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate
SMILESCCOC1C=CC(OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O1
InChIInChI=1S/C22H22O6/c1-2-25-20-14-13-18(28-22(24)17-11-7-4-8-12-17)19(27-20)15-26-21(23)16-9-5-3-6-10-16/h3-14,18-20H,2,15H2,1H3
InChIKeyLIXSXQOCTWANFJ-UHFFFAOYSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-3-benzoyloxy-6-[(E)-but-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl benzoate
CID 101098867
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(4,5-diethoxy-3-hydroxyoxolan-2-yl)methyl benzoate
CID 59855677
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 46862632
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate (CID 12897407) is (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate is CCOC1C=CC(OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O1.
What is the InChIKey of (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate?
The InChIKey is LIXSXQOCTWANFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-2-25-20-14-13-18(28-22(24)17-11-7-4-8-12-17)19(27-20)15-26-21(23)16-9-5-3-6-10-16/h3-14,18-20H,2,15H2,1H3.
What are the key properties of (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate?
(3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate has a molecular weight of 382.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl)methyl benzoate is sourced from PubChem (CID 12897407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).