3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid

C19H26O9 — CID 131836957

IUPAC3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid
SMILESCOc1ccc(CC(OC2OC(C(=O)O)C(O)C(O)C2O)C(=O)C(C)C)cc1
InChIInChI=1S/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25)
InChIKeyPXPPRRCLTPDJHZ-UHFFFAOYSA-N
MW398.41 g/mol
LogP-0.26
Rot. Bonds8

About 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 131836957) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID131836957
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid
SMILESCOc1ccc(CC(OC2OC(C(=O)O)C(O)C(O)C2O)C(=O)C(C)C)cc1
InChIInChI=1S/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25)
InChIKeyPXPPRRCLTPDJHZ-UHFFFAOYSA-N
XLogP-0.26
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid (CID 131836957) is 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid is COc1ccc(CC(OC2OC(C(=O)O)C(O)C(O)C2O)C(=O)C(C)C)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is PXPPRRCLTPDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25).
What are the key properties of 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of -0.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131836957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).