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

C21H20O8 — CID 16741796

IUPAC[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
SMILESO=C(OC[C@@]12O[C@@H]1[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H]2O)c1ccccc1
InChIInChI=1S/C21H20O8/c22-14-16(28-20(26)13-9-5-2-6-10-13)15(23)18-21(29-18,17(14)24)11-27-19(25)12-7-3-1-4-8-12/h1-10,14-18,22-24H,11H2/t14-,15-,16+,17+,18-,21+/m1/s1
InChIKeyMJGAWEWLKZQGDP-WPJCTDPYSA-N
MW400.38 g/mol
LogP0.30
Rot. Bonds5

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

[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate (PubChem CID 16741796) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
PubChem CID16741796
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate
SMILESO=C(OC[C@@]12O[C@@H]1[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H]2O)c1ccccc1
InChIInChI=1S/C21H20O8/c22-14-16(28-20(26)13-9-5-2-6-10-13)15(23)18-21(29-18,17(14)24)11-27-19(25)12-7-3-1-4-8-12/h1-10,14-18,22-24H,11H2/t14-,15-,16+,17+,18-,21+/m1/s1
InChIKeyMJGAWEWLKZQGDP-WPJCTDPYSA-N
XLogP0.30
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate with MolForge

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Related Compounds

(2,5-dihydroxy-7-oxabicyclo[4.1.0]hept-3-en-1-yl)methyl benzoate
CID 71370129
[(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
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate?
The IUPAC name of [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate (CID 16741796) is [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate?
The canonical SMILES for [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate is O=C(OC[C@@]12O[C@@H]1[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@@H]2O)c1ccccc1.
What is the InChIKey of [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate?
The InChIKey is MJGAWEWLKZQGDP-WPJCTDPYSA-N. The full InChI is InChI=1S/C21H20O8/c22-14-16(28-20(26)13-9-5-2-6-10-13)15(23)18-21(29-18,17(14)24)11-27-19(25)12-7-3-1-4-8-12/h1-10,14-18,22-24H,11H2/t14-,15-,16+,17+,18-,21+/m1/s1.
What are the key properties of [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate?
[(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate has a molecular weight of 400.38 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5R,6R)-4-benzoyloxy-2,3,5-trihydroxy-7-oxabicyclo[4.1.0]heptan-1-yl]methyl benzoate is sourced from PubChem (CID 16741796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).