4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid

C10H13NO9 — CID 59178217

IUPAC4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C10H13NO9/c12-7(13)1-2-8(14)19-5-3-17-10-6(20-11(15)16)4-18-9(5)10/h5-6,9-10H,1-4H2,(H,12,13)/t5-,6-,9+,10+/m0/s1
InChIKeyTYXQMWCGQRQQKG-DWAQLAQLSA-N
MW291.21 g/mol
LogP-0.86
Rot. Bonds6

About 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid

4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 59178217) has the molecular formula C10H13NO9 and a molecular weight of 291.21 g/mol. Its IUPAC name is 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
PubChem CID59178217
Molecular FormulaC10H13NO9
Molecular Weight291.21 g/mol
Exact Mass291.06
IUPAC Name4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C10H13NO9/c12-7(13)1-2-8(14)19-5-3-17-10-6(20-11(15)16)4-18-9(5)10/h5-6,9-10H,1-4H2,(H,12,13)/t5-,6-,9+,10+/m0/s1
InChIKeyTYXQMWCGQRQQKG-DWAQLAQLSA-N
XLogP-0.86
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid (CID 59178217) is 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].
What is the InChIKey of 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is TYXQMWCGQRQQKG-DWAQLAQLSA-N. The full InChI is InChI=1S/C10H13NO9/c12-7(13)1-2-8(14)19-5-3-17-10-6(20-11(15)16)4-18-9(5)10/h5-6,9-10H,1-4H2,(H,12,13)/t5-,6-,9+,10+/m0/s1.
What are the key properties of 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 291.21 g/mol, XLogP of -0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 59178217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).