2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid

C15H15ClO8 — CID 10808366

IUPAC2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid
SMILESCC1(CC(=O)O)C=C(CC2=C(Cl)C(C)(CC(=O)O)OC2=O)C(=O)O1
InChIInChI=1S/C15H15ClO8/c1-14(5-9(17)18)4-7(12(21)23-14)3-8-11(16)15(2,6-10(19)20)24-13(8)22/h4H,3,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNUUPWPAZEKFKCS-UHFFFAOYSA-N
MW358.73 g/mol
LogP1.38
Rot. Bonds6

About 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid

2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid (PubChem CID 10808366) has the molecular formula C15H15ClO8 and a molecular weight of 358.73 g/mol. Its IUPAC name is 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid
PubChem CID10808366
Molecular FormulaC15H15ClO8
Molecular Weight358.73 g/mol
Exact Mass358.05
IUPAC Name2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid
SMILESCC1(CC(=O)O)C=C(CC2=C(Cl)C(C)(CC(=O)O)OC2=O)C(=O)O1
InChIInChI=1S/C15H15ClO8/c1-14(5-9(17)18)4-7(12(21)23-14)3-8-11(16)15(2,6-10(19)20)24-13(8)22/h4H,3,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNUUPWPAZEKFKCS-UHFFFAOYSA-N
XLogP1.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.73
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid?
The IUPAC name of 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid (CID 10808366) is 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid is CC1(CC(=O)O)C=C(CC2=C(Cl)C(C)(CC(=O)O)OC2=O)C(=O)O1.
What is the InChIKey of 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid?
The InChIKey is NUUPWPAZEKFKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO8/c1-14(5-9(17)18)4-7(12(21)23-14)3-8-11(16)15(2,6-10(19)20)24-13(8)22/h4H,3,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid?
2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid has a molecular weight of 358.73 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(carboxymethyl)-4-chloro-5-methyl-2-oxofuran-3-yl]methyl]-2-methyl-5-oxofuran-2-yl]acetic acid is sourced from PubChem (CID 10808366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).