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

C23H20O7 — CID 11732289

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

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

[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate (PubChem CID 11732289) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
PubChem CID11732289
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]2O[C@@]21COC(=O)c1ccccc1
InChIInChI=1S/C23H20O7/c1-15(24)28-20-18(29-22(26)17-10-6-3-7-11-17)12-13-19-23(20,30-19)14-27-21(25)16-8-4-2-5-9-16/h2-13,18-20H,14H2,1H3/t18-,19+,20+,23+/m1/s1
InChIKeyKKUDXVSPSDPLGM-NVJIOZQYSA-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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Related Compounds

(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
CID 14186968
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(1R,2R,4R,5S,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
CID 5317437
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(1S,4S,7S,8S)-7-acetyloxy-8-hydroxy-2,3-dioxabicyclo[2.2.2]oct-5-en-1-yl]methyl benzoate
CID 11823358
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
CID 16741796
[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101165037
[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
CID 102450482
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
CID 71370129

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
The IUPAC name of [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate (CID 11732289) is [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
The canonical SMILES for [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate is CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]2O[C@@]21COC(=O)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
The InChIKey is KKUDXVSPSDPLGM-NVJIOZQYSA-N. The full InChI is InChI=1S/C23H20O7/c1-15(24)28-20-18(29-22(26)17-10-6-3-7-11-17)12-13-19-23(20,30-19)14-27-21(25)16-8-4-2-5-9-16/h2-13,18-20H,14H2,1H3/t18-,19+,20+,23+/m1/s1.
What are the key properties of [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-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 [(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate is sourced from PubChem (CID 11732289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).