(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid

C14H16O6 — CID 45481542

IUPAC(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid
SMILESCc1c(O)c(CC[C@H](C)C(=O)O)c(O)c2c1COC2=O
InChIInChI=1S/C14H16O6/c1-6(13(17)18)3-4-8-11(15)7(2)9-5-20-14(19)10(9)12(8)16/h6,15-16H,3-5H2,1-2H3,(H,17,18)/t6-/m0/s1
InChIKeyLSZUJXDQMUMSLJ-LURJTMIESA-N
MW280.28 g/mol
LogP1.73
Rot. Bonds4

About (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid

(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid (PubChem CID 45481542) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid
PubChem CID45481542
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid
SMILESCc1c(O)c(CC[C@H](C)C(=O)O)c(O)c2c1COC2=O
InChIInChI=1S/C14H16O6/c1-6(13(17)18)3-4-8-11(15)7(2)9-5-20-14(19)10(9)12(8)16/h6,15-16H,3-5H2,1-2H3,(H,17,18)/t6-/m0/s1
InChIKeyLSZUJXDQMUMSLJ-LURJTMIESA-N
XLogP1.73
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid?
The IUPAC name of (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid (CID 45481542) is (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid?
The canonical SMILES for (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid is Cc1c(O)c(CC[C@H](C)C(=O)O)c(O)c2c1COC2=O.
What is the InChIKey of (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid?
The InChIKey is LSZUJXDQMUMSLJ-LURJTMIESA-N. The full InChI is InChI=1S/C14H16O6/c1-6(13(17)18)3-4-8-11(15)7(2)9-5-20-14(19)10(9)12(8)16/h6,15-16H,3-5H2,1-2H3,(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid?
(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 45481542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).