(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate

C24H27NO6 — CID 157314005

IUPAC(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
SMILES[H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(C)C(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C24H27NO6/c1-15-16(2)21(31-23(27)19-12-8-5-9-13-19)24(29-17(3)25)30-20(15)14-28-22(26)18-10-6-4-7-11-18/h4-13,15-16,20-21,24-25H,14H2,1-3H3/b25-17+
InChIKeyRZLKCCDJOJHTRT-KOEQRZSOSA-N
MW425.48 g/mol
LogP4.08
Rot. Bonds6

About (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate

(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate (PubChem CID 157314005) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
PubChem CID157314005
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
SMILES[H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(C)C(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C24H27NO6/c1-15-16(2)21(31-23(27)19-12-8-5-9-13-19)24(29-17(3)25)30-20(15)14-28-22(26)18-10-6-4-7-11-18/h4-13,15-16,20-21,24-25H,14H2,1-3H3/b25-17+
InChIKeyRZLKCCDJOJHTRT-KOEQRZSOSA-N
XLogP4.08
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-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

(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate
CID 59841446
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[2-ethanimidoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 58435431
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate?
The IUPAC name of (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate (CID 157314005) is (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate.
What is the SMILES notation for (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate?
The canonical SMILES for (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate is [H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(C)C(C)C1OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate?
The InChIKey is RZLKCCDJOJHTRT-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H27NO6/c1-15-16(2)21(31-23(27)19-12-8-5-9-13-19)24(29-17(3)25)30-20(15)14-28-22(26)18-10-6-4-7-11-18/h4-13,15-16,20-21,24-25H,14H2,1-3H3/b25-17+.
What are the key properties of (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate?
(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate has a molecular weight of 425.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate is sourced from PubChem (CID 157314005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).