[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate

C22H20O9 — CID 44542636

IUPAC[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1
InChIInChI=1S/C22H20O9/c1-12(23)29-16-8-3-2-7-15(16)22(26)31-18-11-28-19-17(10-27-20(18)19)30-21(25)13-5-4-6-14(24)9-13/h2-9,17-20,24H,10-11H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeySGNUSUBHPHHKGU-IYWMVGAKSA-N
MW428.39 g/mol
LogP1.87
Rot. Bonds5

About [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate

[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate (PubChem CID 44542636) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
PubChem CID44542636
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1
InChIInChI=1S/C22H20O9/c1-12(23)29-16-8-3-2-7-15(16)22(26)31-18-11-28-19-17(10-27-20(18)19)30-21(25)13-5-4-6-14(24)9-13/h2-9,17-20,24H,10-11H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeySGNUSUBHPHHKGU-IYWMVGAKSA-N
XLogP1.87
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate (CID 44542636) is [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
The InChIKey is SGNUSUBHPHHKGU-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H20O9/c1-12(23)29-16-8-3-2-7-15(16)22(26)31-18-11-28-19-17(10-27-20(18)19)30-21(25)13-5-4-6-14(24)9-13/h2-9,17-20,24H,10-11H2,1H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate?
[(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate has a molecular weight of 428.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-(3-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 44542636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).