(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one

C11H13NO7 — CID 102147144

IUPAC(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one
SMILESO=C(c1ccco1)[C@@H](O)[C@H](C[N+](=O)[O-])C1OCCO1
InChIInChI=1S/C11H13NO7/c13-9(10(14)8-2-1-3-17-8)7(6-12(15)16)11-18-4-5-19-11/h1-3,7,9,11,13H,4-6H2/t7-,9-/m0/s1
InChIKeyRAXFWSIUCQJERJ-CBAPKCEASA-N
MW271.22 g/mol
LogP0.09
Rot. Bonds6

About (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one

(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one (PubChem CID 102147144) has the molecular formula C11H13NO7 and a molecular weight of 271.22 g/mol. Its IUPAC name is (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one
PubChem CID102147144
Molecular FormulaC11H13NO7
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one
SMILESO=C(c1ccco1)[C@@H](O)[C@H](C[N+](=O)[O-])C1OCCO1
InChIInChI=1S/C11H13NO7/c13-9(10(14)8-2-1-3-17-8)7(6-12(15)16)11-18-4-5-19-11/h1-3,7,9,11,13H,4-6H2/t7-,9-/m0/s1
InChIKeyRAXFWSIUCQJERJ-CBAPKCEASA-N
XLogP0.09
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
CID 15953689
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
(2R,3R,4R,5R)-1-(furan-2-yl)-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175779096
1-(furan-2-yl)-2,3,4,5-tetrahydroxypentan-1-one;sulfuric acid
CID 174479869
N-[(1R)-1-(furan-2-yl)-2-nitroethyl]acetamide
CID 134967815
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2-(2-nitrophenyl)acetamide
CID 16606697
2-ethyl-1-(furan-2-yl)butan-1-one
CID 14709528
3-(furan-2-yl)-2-hydroxy-3-oxopropanal
CID 174854524
sodium furan-2-carboxylate
CID 19205589
cesium furan-2-carboxylate
CID 140900702
chromium(3+);tris(furan-2-carboxylate)
CID 158568014

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one?
The IUPAC name of (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one (CID 102147144) is (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one.
What is the SMILES notation for (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one?
The canonical SMILES for (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one is O=C(c1ccco1)[C@@H](O)[C@H](C[N+](=O)[O-])C1OCCO1.
What is the InChIKey of (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one?
The InChIKey is RAXFWSIUCQJERJ-CBAPKCEASA-N. The full InChI is InChI=1S/C11H13NO7/c13-9(10(14)8-2-1-3-17-8)7(6-12(15)16)11-18-4-5-19-11/h1-3,7,9,11,13H,4-6H2/t7-,9-/m0/s1.
What are the key properties of (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one?
(2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one has a molecular weight of 271.22 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(1,3-dioxolan-2-yl)-1-(furan-2-yl)-2-hydroxy-4-nitrobutan-1-one is sourced from PubChem (CID 102147144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).