[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate

C20H16O7 — CID 139086096

IUPAC[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)O[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16O7/c21-18(12-7-3-1-4-8-12)25-14-11-24-16-15(14)26-20(23)17(16)27-19(22)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16+,17+/m1/s1
InChIKeyIIIPGEHOXSIBSG-NCOADZHNSA-N
MW368.34 g/mol
LogP1.76
Rot. Bonds4

About [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate

[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate (PubChem CID 139086096) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
PubChem CID139086096
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)O[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H16O7/c21-18(12-7-3-1-4-8-12)25-14-11-24-16-15(14)26-20(23)17(16)27-19(22)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16+,17+/m1/s1
InChIKeyIIIPGEHOXSIBSG-NCOADZHNSA-N
XLogP1.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate with MolForge

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Related Compounds

[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxyoxan-3-yl] benzoate
CID 141162171
[(3R,3aR,5R,6R,6aS)-5,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 69025684
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?
The IUPAC name of [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate (CID 139086096) is [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate is O=C(O[C@@H]1C(=O)O[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?
The InChIKey is IIIPGEHOXSIBSG-NCOADZHNSA-N. The full InChI is InChI=1S/C20H16O7/c21-18(12-7-3-1-4-8-12)25-14-11-24-16-15(14)26-20(23)17(16)27-19(22)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate?
[(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate has a molecular weight of 368.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-benzoyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] benzoate is sourced from PubChem (CID 139086096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).