[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate

C22H20O6 — CID 102356845

IUPAC[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C22H20O6/c23-20-11-16-17(13-26-21(24)14-7-3-1-4-8-14)19(12-18(16)27-20)28-22(25)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17-,18+,19-/m0/s1
InChIKeyAYYVQNBFFACBJS-OKYOBFRVSA-N
MW380.40 g/mol
LogP3.02
Rot. Bonds5

About [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate

[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate (PubChem CID 102356845) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
PubChem CID102356845
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
SMILESO=C1C[C@H]2[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C[C@H]2O1
InChIInChI=1S/C22H20O6/c23-20-11-16-17(13-26-21(24)14-7-3-1-4-8-14)19(12-18(16)27-20)28-22(25)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17-,18+,19-/m0/s1
InChIKeyAYYVQNBFFACBJS-OKYOBFRVSA-N
XLogP3.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate?
The IUPAC name of [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate (CID 102356845) is [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate?
The canonical SMILES for [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate is O=C1C[C@H]2[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C[C@H]2O1.
What is the InChIKey of [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate?
The InChIKey is AYYVQNBFFACBJS-OKYOBFRVSA-N. The full InChI is InChI=1S/C22H20O6/c23-20-11-16-17(13-26-21(24)14-7-3-1-4-8-14)19(12-18(16)27-20)28-22(25)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17-,18+,19-/m0/s1.
What are the key properties of [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate?
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate is sourced from PubChem (CID 102356845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).