[(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate

C23H20O7 — CID 70690684

IUPAC[(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=C[C@H]2O[C@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H20O7/c1-14(24)28-19-17(13-27-22(25)15-8-4-2-5-9-15)12-18-20(29-18)21(19)30-23(26)16-10-6-3-7-11-16/h2-12,18-21H,13H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKeyNEWYDFUMXDKRJP-NCYKPQTJSA-N
MW408.41 g/mol
LogP2.71
Rot. Bonds6

About [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate

[(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate (PubChem CID 70690684) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate
PubChem CID70690684
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name[(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=C[C@H]2O[C@H]2[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H20O7/c1-14(24)28-19-17(13-27-22(25)15-8-4-2-5-9-15)12-18-20(29-18)21(19)30-23(26)16-10-6-3-7-11-16/h2-12,18-21H,13H2,1H3/t18-,19-,20-,21+/m1/s1
InChIKeyNEWYDFUMXDKRJP-NCYKPQTJSA-N
XLogP2.71
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate?
The IUPAC name of [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate (CID 70690684) is [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate.
What is the SMILES notation for [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate?
The canonical SMILES for [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate is CC(=O)O[C@@H]1C(COC(=O)c2ccccc2)=C[C@H]2O[C@H]2[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate?
The InChIKey is NEWYDFUMXDKRJP-NCYKPQTJSA-N. The full InChI is InChI=1S/C23H20O7/c1-14(24)28-19-17(13-27-22(25)15-8-4-2-5-9-15)12-18-20(29-18)21(19)30-23(26)16-10-6-3-7-11-16/h2-12,18-21H,13H2,1H3/t18-,19-,20-,21+/m1/s1.
What are the key properties of [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate?
[(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate has a molecular weight of 408.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6R)-4-acetyloxy-5-benzoyloxy-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate is sourced from PubChem (CID 70690684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).