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

C7H11NO5 — CID 156874466

IUPAC[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@@H]1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C7H11NO5/c9-8(10)13-4-5-3-12-6-1-2-11-7(5)6/h5-7H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyKXDFCKBZSRGHKS-RRKCRQDMSA-N
MW189.17 g/mol
LogP-0.00
Rot. Bonds3

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

[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate (PubChem CID 156874466) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
PubChem CID156874466
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
SMILESO=[N+]([O-])OC[C@@H]1CO[C@@H]2CCO[C@H]12
InChIInChI=1S/C7H11NO5/c9-8(10)13-4-5-3-12-6-1-2-11-7(5)6/h5-7H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyKXDFCKBZSRGHKS-RRKCRQDMSA-N
XLogP-0.00
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.00
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 [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate?
The IUPAC name of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate (CID 156874466) is [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate.
What is the SMILES notation for [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate?
The canonical SMILES for [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate is O=[N+]([O-])OC[C@@H]1CO[C@@H]2CCO[C@H]12.
What is the InChIKey of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate?
The InChIKey is KXDFCKBZSRGHKS-RRKCRQDMSA-N. The full InChI is InChI=1S/C7H11NO5/c9-8(10)13-4-5-3-12-6-1-2-11-7(5)6/h5-7H,1-4H2/t5-,6+,7+/m0/s1.
What are the key properties of [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate?
[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate has a molecular weight of 189.17 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate is sourced from PubChem (CID 156874466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).