(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate

C22H20O6 — CID 14186968

IUPAC(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
SMILESCOC1C(OC(=O)c2ccccc2)C=CC2OC21COC(=O)c1ccccc1
InChIInChI=1S/C22H20O6/c1-25-19-17(27-21(24)16-10-6-3-7-11-16)12-13-18-22(19,28-18)14-26-20(23)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3
InChIKeyKLNVBHGVSMXWOX-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.79
Rot. Bonds6

About (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate

(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate (PubChem CID 14186968) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
PubChem CID14186968
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
SMILESCOC1C(OC(=O)c2ccccc2)C=CC2OC21COC(=O)c1ccccc1
InChIInChI=1S/C22H20O6/c1-25-19-17(27-21(24)16-10-6-3-7-11-16)12-13-18-22(19,28-18)14-26-20(23)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3
InChIKeyKLNVBHGVSMXWOX-UHFFFAOYSA-N
XLogP2.79
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(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
[(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,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)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate
CID 10815303
[(1R,5S,6R)-1,5,6-tribenzoyloxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101165037
(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
CID 71370129
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
CID 18632083

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate (CID 14186968) is (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate is COC1C(OC(=O)c2ccccc2)C=CC2OC21COC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate?
The InChIKey is KLNVBHGVSMXWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-25-19-17(27-21(24)16-10-6-3-7-11-16)12-13-18-22(19,28-18)14-26-20(23)15-8-4-2-5-9-15/h2-13,17-19H,14H2,1H3.
What are the key properties of (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate?
(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate is sourced from PubChem (CID 14186968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).