(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

C8H8O6 — CID 10352743

IUPAC(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCC1=C([C@H](O)CC(=O)O)C(=O)OC1=O
InChIInChI=1S/C8H8O6/c1-3-6(4(9)2-5(10)11)8(13)14-7(3)12/h4,9H,2H2,1H3,(H,10,11)/t4-/m1/s1
InChIKeyCFLFWEDIELSWOZ-SCSAIBSYSA-N
MW200.15 g/mol
LogP-0.78
Rot. Bonds3

About (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid (PubChem CID 10352743) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
PubChem CID10352743
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCC1=C([C@H](O)CC(=O)O)C(=O)OC1=O
InChIInChI=1S/C8H8O6/c1-3-6(4(9)2-5(10)11)8(13)14-7(3)12/h4,9H,2H2,1H3,(H,10,11)/t4-/m1/s1
InChIKeyCFLFWEDIELSWOZ-SCSAIBSYSA-N
XLogP-0.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The IUPAC name of (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid (CID 10352743) is (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The canonical SMILES for (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid is CC1=C([C@H](O)CC(=O)O)C(=O)OC1=O.
What is the InChIKey of (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The InChIKey is CFLFWEDIELSWOZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H8O6/c1-3-6(4(9)2-5(10)11)8(13)14-7(3)12/h4,9H,2H2,1H3,(H,10,11)/t4-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
(3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid has a molecular weight of 200.15 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid is sourced from PubChem (CID 10352743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).