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

C9H13NO6S — CID 46183393

IUPAC[(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESC=CCS(=O)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C9H13NO6S/c1-2-3-17(13)7-5-15-8-6(16-10(11)12)4-14-9(7)8/h2,6-9H,1,3-5H2/t6-,7+,8-,9-,17?/m1/s1
InChIKeyWIWXUANSBWFBJL-HAXFSZLHSA-N
MW263.27 g/mol
LogP-0.34
Rot. Bonds5

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

[(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 46183393) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID46183393
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name[(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESC=CCS(=O)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C9H13NO6S/c1-2-3-17(13)7-5-15-8-6(16-10(11)12)4-14-9(7)8/h2,6-9H,1,3-5H2/t6-,7+,8-,9-,17?/m1/s1
InChIKeyWIWXUANSBWFBJL-HAXFSZLHSA-N
XLogP-0.34
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.34
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 [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (CID 46183393) is [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is C=CCS(=O)[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is WIWXUANSBWFBJL-HAXFSZLHSA-N. The full InChI is InChI=1S/C9H13NO6S/c1-2-3-17(13)7-5-15-8-6(16-10(11)12)4-14-9(7)8/h2,6-9H,1,3-5H2/t6-,7+,8-,9-,17?/m1/s1.
What are the key properties of [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
[(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 263.27 g/mol, XLogP of -0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 46183393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).