3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione

C12H13NO4 — CID 44562410

IUPAC3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione
SMILESC=C1C=C[C@@H](C2C=CC(=O)NC2=O)O[C@@H]1CO
InChIInChI=1S/C12H13NO4/c1-7-2-4-9(17-10(7)6-14)8-3-5-11(15)13-12(8)16/h2-5,8-10,14H,1,6H2,(H,13,15,16)/t8?,9-,10+/m0/s1
InChIKeyFEDRCWBKXGYDCI-CBMCFHRWSA-N
MW235.24 g/mol
LogP-0.31
Rot. Bonds2

About 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione

3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione (PubChem CID 44562410) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione
PubChem CID44562410
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione
SMILESC=C1C=C[C@@H](C2C=CC(=O)NC2=O)O[C@@H]1CO
InChIInChI=1S/C12H13NO4/c1-7-2-4-9(17-10(7)6-14)8-3-5-11(15)13-12(8)16/h2-5,8-10,14H,1,6H2,(H,13,15,16)/t8?,9-,10+/m0/s1
InChIKeyFEDRCWBKXGYDCI-CBMCFHRWSA-N
XLogP-0.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-trihydroxyphosphaniumyloxyphosphanium
CID 169316222
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione
CID 175841388
3-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-6-imino-3H-pyridin-2-one
CID 166046741
3-[(2S,3R,5R)-4-methoxy-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-3H-pyridine-2,6-dione
CID 118488867
methane;tetrakis(pyrrole-2,5-dione)
CID 173442855
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;furan;methane;pyrrole-2,5-dione
CID 160942183
5-ethenyl-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 24883911
(1S,2S,6S)-2-ethenyl-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 101161981
3-[5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-5-methyl-3H-pyridine-2,6-dione
CID 20716750
4,7-dimethylidene-3a,7a-dihydroisoindole-1,3-dione
CID 139491351
(6R)-2,6-bis(hydroxymethyl)morpholin-3-one
CID 130818161

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione?
The IUPAC name of 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione (CID 44562410) is 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione?
The canonical SMILES for 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione is C=C1C=C[C@@H](C2C=CC(=O)NC2=O)O[C@@H]1CO.
What is the InChIKey of 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione?
The InChIKey is FEDRCWBKXGYDCI-CBMCFHRWSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-2-4-9(17-10(7)6-14)8-3-5-11(15)13-12(8)16/h2-5,8-10,14H,1,6H2,(H,13,15,16)/t8?,9-,10+/m0/s1.
What are the key properties of 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione?
3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione has a molecular weight of 235.24 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6S)-6-(hydroxymethyl)-5-methylidene-2H-pyran-2-yl]-3H-pyridine-2,6-dione is sourced from PubChem (CID 44562410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).