[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate

C18H18O7 — CID 132579548

IUPAC[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C=COC=C(COC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H18O7/c1-12(19)24-16-8-9-22-10-15(17(16)25-13(2)20)11-23-18(21)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3/t16-,17+/m0/s1
InChIKeyRZVSOQLQMZOBGL-DLBZAZTESA-N
MW346.34 g/mol
LogP2.13
Rot. Bonds5

About [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate

[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate (PubChem CID 132579548) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate
PubChem CID132579548
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C=COC=C(COC(=O)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C18H18O7/c1-12(19)24-16-8-9-22-10-15(17(16)25-13(2)20)11-23-18(21)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3/t16-,17+/m0/s1
InChIKeyRZVSOQLQMZOBGL-DLBZAZTESA-N
XLogP2.13
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-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

(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
benzyl acetate;benzyl benzoate
CID 158805672
[(3S)-2,3-diacetyloxy-4-(2-phenylmethoxyethyl)-2,3-dihydrofuran-5-yl]methyl benzoate
CID 163620799
benzyl benzoate
CID 2345
[(2S,3R,4R)-2-methyl-3-phenylmethoxy-3,4-dihydro-2H-pyran-4-yl] benzoate
CID 10758317
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
benzyl 4-acetylbenzoate
CID 590101
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate?
The IUPAC name of [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate (CID 132579548) is [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate.
What is the SMILES notation for [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate?
The canonical SMILES for [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate is CC(=O)O[C@H]1C=COC=C(COC(=O)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate?
The InChIKey is RZVSOQLQMZOBGL-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18O7/c1-12(19)24-16-8-9-22-10-15(17(16)25-13(2)20)11-23-18(21)14-6-4-3-5-7-14/h3-10,16-17H,11H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate?
[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate has a molecular weight of 346.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate is sourced from PubChem (CID 132579548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).