7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol

C13H19NO6 — CID 71126122

IUPAC7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
SMILESCC1OC(C)(C)OCC(c2ccco2)C([N+](=O)[O-])C1O
InChIInChI=1S/C13H19NO6/c1-8-12(15)11(14(16)17)9(10-5-4-6-18-10)7-19-13(2,3)20-8/h4-6,8-9,11-12,15H,7H2,1-3H3
InChIKeyGSABQIJYXWAHOU-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.54
Rot. Bonds2

About 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol

7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol (PubChem CID 71126122) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol.

Molecular Properties

Compound Name7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
PubChem CID71126122
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
SMILESCC1OC(C)(C)OCC(c2ccco2)C([N+](=O)[O-])C1O
InChIInChI=1S/C13H19NO6/c1-8-12(15)11(14(16)17)9(10-5-4-6-18-10)7-19-13(2,3)20-8/h4-6,8-9,11-12,15H,7H2,1-3H3
InChIKeyGSABQIJYXWAHOU-UHFFFAOYSA-N
XLogP1.54
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol?
The IUPAC name of 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol (CID 71126122) is 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol.
What is the SMILES notation for 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol?
The canonical SMILES for 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol is CC1OC(C)(C)OCC(c2ccco2)C([N+](=O)[O-])C1O.
What is the InChIKey of 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol?
The InChIKey is GSABQIJYXWAHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-8-12(15)11(14(16)17)9(10-5-4-6-18-10)7-19-13(2,3)20-8/h4-6,8-9,11-12,15H,7H2,1-3H3.
What are the key properties of 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol?
7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol has a molecular weight of 285.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol is sourced from PubChem (CID 71126122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).