(5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate

C8H11NO6 — CID 67396600

IUPAC(5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate
SMILESCOC1CC2CC(=O)OC2C1O[N+](=O)[O-]
InChIInChI=1S/C8H11NO6/c1-13-5-2-4-3-6(10)14-7(4)8(5)15-9(11)12/h4-5,7-8H,2-3H2,1H3
InChIKeyKYGWKZOLTDCAQN-UHFFFAOYSA-N
MW217.18 g/mol
LogP-0.09
Rot. Bonds3

About (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate

(5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate (PubChem CID 67396600) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate.

Molecular Properties

Compound Name(5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate
PubChem CID67396600
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name(5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate
SMILESCOC1CC2CC(=O)OC2C1O[N+](=O)[O-]
InChIInChI=1S/C8H11NO6/c1-13-5-2-4-3-6(10)14-7(4)8(5)15-9(11)12/h4-5,7-8H,2-3H2,1H3
InChIKeyKYGWKZOLTDCAQN-UHFFFAOYSA-N
XLogP-0.09
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.09
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 (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate?
The IUPAC name of (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate (CID 67396600) is (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate.
What is the SMILES notation for (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate?
The canonical SMILES for (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate is COC1CC2CC(=O)OC2C1O[N+](=O)[O-].
What is the InChIKey of (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate?
The InChIKey is KYGWKZOLTDCAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6/c1-13-5-2-4-3-6(10)14-7(4)8(5)15-9(11)12/h4-5,7-8H,2-3H2,1H3.
What are the key properties of (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate?
(5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate has a molecular weight of 217.18 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) nitrate is sourced from PubChem (CID 67396600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).