[(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C9H13NO6 — CID 14540268

IUPAC[(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESC=CCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-2-3-13-6-4-14-9-7(16-10(11)12)5-15-8(6)9/h2,6-9H,1,3-5H2/t6-,7+,8+,9+/m0/s1
InChIKeyBQURKXQQROOFIS-JQCXWYLXSA-N
MW231.20 g/mol
LogP-0.07
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 14540268) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID14540268
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name[(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESC=CCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-2-3-13-6-4-14-9-7(16-10(11)12)5-15-8(6)9/h2,6-9H,1,3-5H2/t6-,7+,8+,9+/m0/s1
InChIKeyBQURKXQQROOFIS-JQCXWYLXSA-N
XLogP-0.07
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 14540268) is [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is C=CCO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is BQURKXQQROOFIS-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H13NO6/c1-2-3-13-6-4-14-9-7(16-10(11)12)5-15-8(6)9/h2,6-9H,1,3-5H2/t6-,7+,8+,9+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 231.20 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 14540268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).