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

C8H13NO6S — CID 45101278

IUPAC[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCC[S@](=O)[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6S/c1-2-16(12)6-4-14-7-5(15-9(10)11)3-13-8(6)7/h5-8H,2-4H2,1H3/t5-,6-,7-,8-,16+/m1/s1
InChIKeyYMQATDCJHRWCBJ-LIRYDFPASA-N
MW251.26 g/mol
LogP-0.50
Rot. Bonds4

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

[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 45101278) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID45101278
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCC[S@](=O)[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6S/c1-2-16(12)6-4-14-7-5(15-9(10)11)3-13-8(6)7/h5-8H,2-4H2,1H3/t5-,6-,7-,8-,16+/m1/s1
InChIKeyYMQATDCJHRWCBJ-LIRYDFPASA-N
XLogP-0.50
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (CID 45101278) is [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is CC[S@](=O)[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is YMQATDCJHRWCBJ-LIRYDFPASA-N. The full InChI is InChI=1S/C8H13NO6S/c1-2-16(12)6-4-14-7-5(15-9(10)11)3-13-8(6)7/h5-8H,2-4H2,1H3/t5-,6-,7-,8-,16+/m1/s1.
What are the key properties of [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 251.26 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 45101278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).