2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

C17H26O8 — CID 155475982

IUPAC2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(O)C(O)C(O)C(O)CO)cc(C)c1O
InChIInChI=1S/C17H26O8/c1-9-5-11(6-10(2)15(9)22)3-4-14(21)25-8-13(20)17(24)16(23)12(19)7-18/h5-6,12-13,16-20,22-24H,3-4,7-8H2,1-2H3
InChIKeyZDSYMXLQNKOXNG-UHFFFAOYSA-N
MW358.39 g/mol
LogP-1.08
Rot. Bonds9

About 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate

2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (PubChem CID 155475982) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
PubChem CID155475982
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCC(O)C(O)C(O)C(O)CO)cc(C)c1O
InChIInChI=1S/C17H26O8/c1-9-5-11(6-10(2)15(9)22)3-4-14(21)25-8-13(20)17(24)16(23)12(19)7-18/h5-6,12-13,16-20,22-24H,3-4,7-8H2,1-2H3
InChIKeyZDSYMXLQNKOXNG-UHFFFAOYSA-N
XLogP-1.08
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 5-1.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate (CID 155475982) is 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is Cc1cc(CCC(=O)OCC(O)C(O)C(O)C(O)CO)cc(C)c1O.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
The InChIKey is ZDSYMXLQNKOXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-9-5-11(6-10(2)15(9)22)3-4-14(21)25-8-13(20)17(24)16(23)12(19)7-18/h5-6,12-13,16-20,22-24H,3-4,7-8H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate?
2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate has a molecular weight of 358.39 g/mol, XLogP of -1.08, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate is sourced from PubChem (CID 155475982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).