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

C21H18O6 — CID 51423780

IUPAC[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
SMILESO=C(OC[C@]12O[C@H]1C=C[C@H](OC(=O)c1ccccc1)[C@@H]2O)c1ccccc1
InChIInChI=1S/C21H18O6/c22-18-16(26-20(24)15-9-5-2-6-10-15)11-12-17-21(18,27-17)13-25-19(23)14-7-3-1-4-8-14/h1-12,16-18,22H,13H2/t16-,17-,18-,21-/m0/s1
InChIKeyBHNSEWKVMCNSGO-NTLWEQJWSA-N
MW366.37 g/mol
LogP2.14
Rot. Bonds5

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

[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate (PubChem CID 51423780) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
PubChem CID51423780
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
SMILESO=C(OC[C@]12O[C@H]1C=C[C@H](OC(=O)c1ccccc1)[C@@H]2O)c1ccccc1
InChIInChI=1S/C21H18O6/c22-18-16(26-20(24)15-9-5-2-6-10-15)11-12-17-21(18,27-17)13-25-19(23)14-7-3-1-4-8-14/h1-12,16-18,22H,13H2/t16-,17-,18-,21-/m0/s1
InChIKeyBHNSEWKVMCNSGO-NTLWEQJWSA-N
XLogP2.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
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
(3-benzoyloxy-2-methoxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl)methyl benzoate
CID 14186968
(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
CID 71370129
[(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,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
CID 102450483
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
CID 102450482
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-2,3-dihydrofuran-2-yl]ethyl] benzoate
CID 10939443
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
The IUPAC name of [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate (CID 51423780) is [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate is O=C(OC[C@]12O[C@H]1C=C[C@H](OC(=O)c1ccccc1)[C@@H]2O)c1ccccc1.
What is the InChIKey of [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
The InChIKey is BHNSEWKVMCNSGO-NTLWEQJWSA-N. The full InChI is InChI=1S/C21H18O6/c22-18-16(26-20(24)15-9-5-2-6-10-15)11-12-17-21(18,27-17)13-25-19(23)14-7-3-1-4-8-14/h1-12,16-18,22H,13H2/t16-,17-,18-,21-/m0/s1.
What are the key properties of [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate?
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate is sourced from PubChem (CID 51423780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).