[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate

C23H23NO11 — CID 88973180

IUPAC[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1CON(O)O
InChIInChI=1S/C23H23NO11/c1-13(25)33-17-9-5-4-8-16(17)23(27)35-19-12-31-20-18(11-30-21(19)20)34-22(26)15-7-3-2-6-14(15)10-32-24(28)29/h2-9,18-21,28-29H,10-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyUQZQNJCLLWHZRY-PLACYPQZSA-N
MW489.43 g/mol
LogP1.67
Rot. Bonds8

About [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate

[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 88973180) has the molecular formula C23H23NO11 and a molecular weight of 489.43 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate
PubChem CID88973180
Molecular FormulaC23H23NO11
Molecular Weight489.43 g/mol
Exact Mass489.13
IUPAC Name[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1CON(O)O
InChIInChI=1S/C23H23NO11/c1-13(25)33-17-9-5-4-8-16(17)23(27)35-19-12-31-20-18(11-30-21(19)20)34-22(26)15-7-3-2-6-14(15)10-32-24(28)29/h2-9,18-21,28-29H,10-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyUQZQNJCLLWHZRY-PLACYPQZSA-N
XLogP1.67
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate with MolForge

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Related Compounds

[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
CID 44542788
[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
CID 44543096
[(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
[(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
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-id-6-yl] 2-acetyloxybenzoate;yttrium
CID 58158800
[(3S,3aR,6R,6aR)-3-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-chloropyridine-3-carboxylate
CID 45487860
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
[3-(2-oxo-1-pyridin-3-ylethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-acetyloxybenzoate
CID 123371705
(2-phenyl-1,3-dioxan-5-yl) 2-acetyloxybenzoate
CID 12541251
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764
[4-(2-ethoxycarbonyloxybenzoyl)oxycyclohexyl] 2-acetyloxybenzoate
CID 89252836

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate (CID 88973180) is [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate is CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1CON(O)O.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate?
The InChIKey is UQZQNJCLLWHZRY-PLACYPQZSA-N. The full InChI is InChI=1S/C23H23NO11/c1-13(25)33-17-9-5-4-8-16(17)23(27)35-19-12-31-20-18(11-30-21(19)20)34-22(26)15-7-3-2-6-14(15)10-32-24(28)29/h2-9,18-21,28-29H,10-12H2,1H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate?
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 489.43 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 88973180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).