[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate

C16H14O6 — CID 11507728

IUPAC[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C(=O)C=COC=C1COC(=O)c1ccccc1
InChIInChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeyWSNISKVPPPGLFK-OAHLLOKOSA-N
MW302.28 g/mol
LogP1.77
Rot. Bonds4

About [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate

[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate (PubChem CID 11507728) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate
PubChem CID11507728
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C(=O)C=COC=C1COC(=O)c1ccccc1
InChIInChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeyWSNISKVPPPGLFK-OAHLLOKOSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate?
The IUPAC name of [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate (CID 11507728) is [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate.
What is the SMILES notation for [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate?
The canonical SMILES for [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate is CC(=O)O[C@H]1C(=O)C=COC=C1COC(=O)c1ccccc1.
What is the InChIKey of [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate?
The InChIKey is WSNISKVPPPGLFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m1/s1.
What are the key properties of [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate?
[(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate has a molecular weight of 302.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate is sourced from PubChem (CID 11507728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).