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

C23H21NO11 — CID 44542788

IUPAC[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/C23H21NO11/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/h2-9,18-21H,10-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyVPWOJBINIAXBGB-PLACYPQZSA-N
MW487.42 g/mol
LogP1.87
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-(nitrooxymethyl)benzoate

[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate (PubChem CID 44542788) has the molecular formula C23H21NO11 and a molecular weight of 487.42 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-(nitrooxymethyl)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-(nitrooxymethyl)benzoate
PubChem CID44542788
Molecular FormulaC23H21NO11
Molecular Weight487.42 g/mol
Exact Mass487.11
IUPAC Name[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/C23H21NO11/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/h2-9,18-21H,10-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyVPWOJBINIAXBGB-PLACYPQZSA-N
XLogP1.87
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-(nitrooxymethyl)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-(nitrooxymethyl)benzoate (CID 44542788) is [(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)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-(nitrooxymethyl)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-(nitrooxymethyl)benzoate is CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1CO[N+](=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-(nitrooxymethyl)benzoate?
The InChIKey is VPWOJBINIAXBGB-PLACYPQZSA-N. The full InChI is InChI=1S/C23H21NO11/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/h2-9,18-21H,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-(nitrooxymethyl)benzoate?
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate has a molecular weight of 487.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-(nitrooxymethyl)benzoate is sourced from PubChem (CID 44542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).