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

C7H11NO6S — CID 68540976

IUPAC[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESC[S@@](=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/t4?,5?,6?,7?,15-/m1/s1
InChIKeyRCKIQKHUYOYQAG-MGSQLTTASA-N
MW237.23 g/mol
LogP-0.89
Rot. Bonds3

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

[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 68540976) has the molecular formula C7H11NO6S and a molecular weight of 237.23 g/mol. Its IUPAC name is [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID68540976
Molecular FormulaC7H11NO6S
Molecular Weight237.23 g/mol
Exact Mass237.03
IUPAC Name[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESC[S@@](=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/t4?,5?,6?,7?,15-/m1/s1
InChIKeyRCKIQKHUYOYQAG-MGSQLTTASA-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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Frequently Asked Questions

What is the IUPAC name of [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (CID 68540976) is [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is C[S@@](=O)C1COC2C(O[N+](=O)[O-])COC21.
What is the InChIKey of [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is RCKIQKHUYOYQAG-MGSQLTTASA-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/t4?,5?,6?,7?,15-/m1/s1.
What are the key properties of [6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
[6-[(R)-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-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 68540976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).