Mitrafungidione

C8H10O4 — CID 170989942

IUPAC(2R)-4-acetyl-2-ethyl-3-hydroxy-2H-furan-5-one
SMILESCC[C@@H]1C(=C(C(=O)O1)C(=O)C)O
InChIInChI=1S/C8H10O4/c1-3-5-7(10)6(4(2)9)8(11)12-5/h5,10H,3H2,1-2H3/t5-/m1/s1
InChIKeyXFXVRNWNXWTPIQ-RXMQYKEDSA-N
MW170.16 g/mol
LogP1.00
Rot. Bonds2

About Mitrafungidione

Mitrafungidione (PubChem CID 170989942) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2R)-4-acetyl-2-ethyl-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound NameMitrafungidione
PubChem CID170989942
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2R)-4-acetyl-2-ethyl-3-hydroxy-2H-furan-5-one
SMILESCC[C@@H]1C(=C(C(=O)O1)C(=O)C)O
InChIInChI=1S/C8H10O4/c1-3-5-7(10)6(4(2)9)8(11)12-5/h5,10H,3H2,1-2H3/t5-/m1/s1
InChIKeyXFXVRNWNXWTPIQ-RXMQYKEDSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity264

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-Acetyl-5-methyltetronic acid
CID 54689135
(2S)-2,5-Dihydro-3-hydroxy-5-oxo-4-(1-oxobutyl)-2-furanacetic acid
CID 54687841
3-Ethyl-4-hydroxy-5-methylfuran-2(5H)-one
CID 54690859
3-Acetyl-4-hydroxy-6-methyl-5,6-dihydro-pyran-2-one
CID 54689138
Carlosic acid methyl ester
CID 122391261
Pesthetoxin
CID 54708431
(S)-3-acetyl-4-hydroxy-5-methylfuran-2(5H)-one
CID 54684874
2-Acetyltetronic acid
CID 54689134
ethyl (E)-2-acetyl-3-hydroxybut-2-enoate
CID 54712655
ethyl 2-(2-ethoxy-2-oxoethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate
CID 145810718
4-[(2R)-3-hydroxy-2-methyl-5-oxo-2H-furan-4-yl]-4-oxobutanoic acid
CID 101289813
(2S)-3-hydroxy-2-methyl-4-propanoyl-2H-furan-5-one
CID 101619141

Frequently Asked Questions

What is the IUPAC name of Mitrafungidione?
The IUPAC name of Mitrafungidione (CID 170989942) is (2R)-4-acetyl-2-ethyl-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for Mitrafungidione?
The canonical SMILES for Mitrafungidione is CC[C@@H]1C(=C(C(=O)O1)C(=O)C)O.
What is the InChIKey of Mitrafungidione?
The InChIKey is XFXVRNWNXWTPIQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-5-7(10)6(4(2)9)8(11)12-5/h5,10H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of Mitrafungidione?
Mitrafungidione has a molecular weight of 170.16 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Mitrafungidione is sourced from PubChem (CID 170989942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).