[(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate

C9H13NO8 — CID 173389962

IUPAC[(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCC(O)(C=O)C1O[C@H]2[C@@H](OC[C@@H]2O[N+](=O)[O-])[C@H]1O
InChIInChI=1S/C9H13NO8/c1-9(13,3-11)8-5(12)7-6(17-8)4(2-16-7)18-10(14)15/h3-8,12-13H,2H2,1H3/t4-,5+,6+,7-,8?,9?/m0/s1
InChIKeyVXKNYBKZRRPQDO-UJXFZWESSA-N
MW263.20 g/mol
LogP-1.96
Rot. Bonds4

About [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate

[(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 173389962) has the molecular formula C9H13NO8 and a molecular weight of 263.20 g/mol. Its IUPAC name is [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID173389962
Molecular FormulaC9H13NO8
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name[(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCC(O)(C=O)C1O[C@H]2[C@@H](OC[C@@H]2O[N+](=O)[O-])[C@H]1O
InChIInChI=1S/C9H13NO8/c1-9(13,3-11)8-5(12)7-6(17-8)4(2-16-7)18-10(14)15/h3-8,12-13H,2H2,1H3/t4-,5+,6+,7-,8?,9?/m0/s1
InChIKeyVXKNYBKZRRPQDO-UJXFZWESSA-N
XLogP-1.96
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (CID 173389962) is [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is CC(O)(C=O)C1O[C@H]2[C@@H](OC[C@@H]2O[N+](=O)[O-])[C@H]1O.
What is the InChIKey of [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is VXKNYBKZRRPQDO-UJXFZWESSA-N. The full InChI is InChI=1S/C9H13NO8/c1-9(13,3-11)8-5(12)7-6(17-8)4(2-16-7)18-10(14)15/h3-8,12-13H,2H2,1H3/t4-,5+,6+,7-,8?,9?/m0/s1.
What are the key properties of [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
[(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 263.20 g/mol, XLogP of -1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6R,6aS)-6-hydroxy-5-(2-hydroxy-1-oxopropan-2-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 173389962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).