3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid

C15H22O5S — CID 142216490

IUPAC3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid
SMILESCOc1cc(O)c(C(CC(C)C)SCCC(=O)O)c(O)c1
InChIInChI=1S/C15H22O5S/c1-9(2)6-13(21-5-4-14(18)19)15-11(16)7-10(20-3)8-12(15)17/h7-9,13,16-17H,4-6H2,1-3H3,(H,18,19)
InChIKeyGONKZJXOTSVTKT-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.40
Rot. Bonds8

About 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid

3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid (PubChem CID 142216490) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid
PubChem CID142216490
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid
SMILESCOc1cc(O)c(C(CC(C)C)SCCC(=O)O)c(O)c1
InChIInChI=1S/C15H22O5S/c1-9(2)6-13(21-5-4-14(18)19)15-11(16)7-10(20-3)8-12(15)17/h7-9,13,16-17H,4-6H2,1-3H3,(H,18,19)
InChIKeyGONKZJXOTSVTKT-UHFFFAOYSA-N
XLogP3.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid (CID 142216490) is 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid is COc1cc(O)c(C(CC(C)C)SCCC(=O)O)c(O)c1.
What is the InChIKey of 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid?
The InChIKey is GONKZJXOTSVTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-9(2)6-13(21-5-4-14(18)19)15-11(16)7-10(20-3)8-12(15)17/h7-9,13,16-17H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid?
3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid has a molecular weight of 314.40 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dihydroxy-4-methoxyphenyl)-3-methylbutyl]sulfanylpropanoic acid is sourced from PubChem (CID 142216490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).