[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate

C23H22O9 — CID 89166179

IUPAC[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1C
InChIInChI=1S/C23H22O9/c1-12-14(7-5-8-16(12)25)22(26)31-18-10-28-21-19(11-29-20(18)21)32-23(27)15-6-3-4-9-17(15)30-13(2)24/h3-9,18-21,25H,10-11H2,1-2H3/t18-,19?,20-,21-/m1/s1
InChIKeyIWCOBDGXJNWHLG-BFRJHAQASA-N
MW442.42 g/mol
LogP2.17
Rot. Bonds5

About [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate

[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate (PubChem CID 89166179) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Name[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate
PubChem CID89166179
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1C
InChIInChI=1S/C23H22O9/c1-12-14(7-5-8-16(12)25)22(26)31-18-10-28-21-19(11-29-20(18)21)32-23(27)15-6-3-4-9-17(15)30-13(2)24/h3-9,18-21,25H,10-11H2,1-2H3/t18-,19?,20-,21-/m1/s1
InChIKeyIWCOBDGXJNWHLG-BFRJHAQASA-N
XLogP2.17
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.17
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,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate?
The IUPAC name of [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate (CID 89166179) is [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate.
What is the SMILES notation for [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate?
The canonical SMILES for [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate is CC(=O)Oc1ccccc1C(=O)OC1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccc(O)c1C.
What is the InChIKey of [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate?
The InChIKey is IWCOBDGXJNWHLG-BFRJHAQASA-N. The full InChI is InChI=1S/C23H22O9/c1-12-14(7-5-8-16(12)25)22(26)31-18-10-28-21-19(11-29-20(18)21)32-23(27)15-6-3-4-9-17(15)30-13(2)24/h3-9,18-21,25H,10-11H2,1-2H3/t18-,19?,20-,21-/m1/s1.
What are the key properties of [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate?
[(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate has a molecular weight of 442.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-hydroxy-2-methylbenzoate is sourced from PubChem (CID 89166179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).