3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid

C19H26O9 — CID 131836954

IUPAC3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(CCC(=O)C(C)COC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C19H26O9/c1-10(13(20)8-5-11-3-6-12(26-2)7-4-11)9-27-19-16(23)14(21)15(22)17(28-19)18(24)25/h3-4,6-7,10,14-17,19,21-23H,5,8-9H2,1-2H3,(H,24,25)
InChIKeyNAGWNJSPSVYFCT-UHFFFAOYSA-N
MW398.41 g/mol
LogP-0.26
Rot. Bonds9

About 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid (PubChem CID 131836954) has the molecular formula C19H26O9 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid
PubChem CID131836954
Molecular FormulaC19H26O9
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(CCC(=O)C(C)COC2OC(C(=O)O)C(O)C(O)C2O)cc1
InChIInChI=1S/C19H26O9/c1-10(13(20)8-5-11-3-6-12(26-2)7-4-11)9-27-19-16(23)14(21)15(22)17(28-19)18(24)25/h3-4,6-7,10,14-17,19,21-23H,5,8-9H2,1-2H3,(H,24,25)
InChIKeyNAGWNJSPSVYFCT-UHFFFAOYSA-N
XLogP-0.26
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
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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Related Compounds

3,4,5-trihydroxy-6-[1-(4-methoxyphenyl)-4-methyl-3-oxopentan-2-yl]oxyoxane-2-carboxylic acid
CID 131836957
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170073095
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,3S,4S,5R,6S)-6-[4-(6-carboxyhexyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102124055
(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171394535
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
(4R)-1,4-bis(4-methoxyphenyl)pentan-3-one
CID 166438923
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(2S,3S,4S,5R,6R)-6-[2-amino-3-(4-methylphenyl)-3-oxopropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146014921
3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid
CID 162990832

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid (CID 131836954) is 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid is COc1ccc(CCC(=O)C(C)COC2OC(C(=O)O)C(O)C(O)C2O)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid?
The InChIKey is NAGWNJSPSVYFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O9/c1-10(13(20)8-5-11-3-6-12(26-2)7-4-11)9-27-19-16(23)14(21)15(22)17(28-19)18(24)25/h3-4,6-7,10,14-17,19,21-23H,5,8-9H2,1-2H3,(H,24,25).
What are the key properties of 3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of -0.26, 9 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-[5-(4-methoxyphenyl)-2-methyl-3-oxopentoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131836954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).