(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate

C7H11NO6S — CID 11276431

IUPAC(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
SMILESCS(=O)C1COC2C(O[N+](=O)[O-])COC21
InChIInChI=1S/C7H11NO6S/c1-15(11)5-3-13-6-4(14-8(9)10)2-12-7(5)6/h4-7H,2-3H2,1H3
InChIKeyRCKIQKHUYOYQAG-UHFFFAOYSA-N
MW237.23 g/mol
LogP-0.89
Rot. Bonds3

About (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate

(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate (PubChem CID 11276431) has the molecular formula C7H11NO6S and a molecular weight of 237.23 g/mol. Its IUPAC name is (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate.

Molecular Properties

Compound Name(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
PubChem CID11276431
Molecular FormulaC7H11NO6S
Molecular Weight237.23 g/mol
Exact Mass237.03
IUPAC Name(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
SMILESCS(=O)C1COC2C(O[N+](=O)[O-])COC21
InChIInChI=1S/C7H11NO6S/c1-15(11)5-3-13-6-4(14-8(9)10)2-12-7(5)6/h4-7H,2-3H2,1H3
InChIKeyRCKIQKHUYOYQAG-UHFFFAOYSA-N
XLogP-0.89
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-0.89
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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Related Compounds

[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 68540976
[(3R,3aS,6R,6aS)-6-[(S)-ethylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 45101278
[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(3R,3aS,6S,6aS)-6-prop-2-enylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 46183393
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 68664701
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690
[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067630
[(3R,3aR,6S,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10655277
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
CID 67718674

Frequently Asked Questions

What is the IUPAC name of (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
The IUPAC name of (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate (CID 11276431) is (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate.
What is the SMILES notation for (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
The canonical SMILES for (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate is CS(=O)C1COC2C(O[N+](=O)[O-])COC21.
What is the InChIKey of (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
The InChIKey is RCKIQKHUYOYQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6S/c1-15(11)5-3-13-6-4(14-8(9)10)2-12-7(5)6/h4-7H,2-3H2,1H3.
What are the key properties of (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate?
(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate has a molecular weight of 237.23 g/mol, XLogP of -0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate is sourced from PubChem (CID 11276431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).