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

C12H21NO5 — CID 58165162

IUPAC[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCCCC(CC)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C12H21NO5/c1-3-5-8(4-2)9-6-16-12-10(18-13(14)15)7-17-11(9)12/h8-12H,3-7H2,1-2H3/t8?,9-,10-,11-,12-/m1/s1
InChIKeyUWSKRANGKQOKLU-BYTXHCLHSA-N
MW259.30 g/mol
LogP1.80
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 58165162) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID58165162
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCCCC(CC)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C12H21NO5/c1-3-5-8(4-2)9-6-16-12-10(18-13(14)15)7-17-11(9)12/h8-12H,3-7H2,1-2H3/t8?,9-,10-,11-,12-/m1/s1
InChIKeyUWSKRANGKQOKLU-BYTXHCLHSA-N
XLogP1.80
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 58165162) is [(3S,3aR,6R,6aS)-3-hexan-3-yl-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-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is CCCC(CC)[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-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is UWSKRANGKQOKLU-BYTXHCLHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-5-8(4-2)9-6-16-12-10(18-13(14)15)7-17-11(9)12/h8-12H,3-7H2,1-2H3/t8?,9-,10-,11-,12-/m1/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 259.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-hexan-3-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 58165162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).