6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H20O11 — CID 131834417

IUPAC6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc(CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c(O)cc1O
InChIInChI=1S/C16H20O11/c1-25-9-4-6(7(17)5-8(9)18)2-3-10(19)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h4-5,11-14,16-18,20-22H,2-3H2,1H3,(H,23,24)
InChIKeyUFIAFDHTGOCANO-UHFFFAOYSA-N
MW388.33 g/mol
LogP-1.53
Rot. Bonds6

About 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131834417) has the molecular formula C16H20O11 and a molecular weight of 388.33 g/mol. Its IUPAC name is 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131834417
Molecular FormulaC16H20O11
Molecular Weight388.33 g/mol
Exact Mass388.10
IUPAC Name6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1cc(CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c(O)cc1O
InChIInChI=1S/C16H20O11/c1-25-9-4-6(7(17)5-8(9)18)2-3-10(19)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h4-5,11-14,16-18,20-22H,2-3H2,1H3,(H,23,24)
InChIKeyUFIAFDHTGOCANO-UHFFFAOYSA-N
XLogP-1.53
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 5-1.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131834417) is 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc(CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c(O)cc1O.
What is the InChIKey of 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UFIAFDHTGOCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O11/c1-25-9-4-6(7(17)5-8(9)18)2-3-10(19)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h4-5,11-14,16-18,20-22H,2-3H2,1H3,(H,23,24).
What are the key properties of 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 388.33 g/mol, XLogP of -1.53, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-dihydroxy-5-methoxyphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131834417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).