3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid

C21H28O13 — CID 75984199

IUPAC3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
SMILESCOC(=O)c1ccc(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C21H28O13/c1-21(29,7-14(22)23)8-15(24)32-9-13-16(25)17(26)18(27)20(34-13)33-11-5-4-10(19(28)31-3)6-12(11)30-2/h4-6,13,16-18,20,25-27,29H,7-9H2,1-3H3,(H,22,23)
InChIKeyKFKOXTQAJINBLV-UHFFFAOYSA-N
MW488.44 g/mol
LogP-1.17
Rot. Bonds10

About 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid (PubChem CID 75984199) has the molecular formula C21H28O13 and a molecular weight of 488.44 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
PubChem CID75984199
Molecular FormulaC21H28O13
Molecular Weight488.44 g/mol
Exact Mass488.15
IUPAC Name3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
SMILESCOC(=O)c1ccc(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C21H28O13/c1-21(29,7-14(22)23)8-15(24)32-9-13-16(25)17(26)18(27)20(34-13)33-11-5-4-10(19(28)31-3)6-12(11)30-2/h4-6,13,16-18,20,25-27,29H,7-9H2,1-3H3,(H,22,23)
InChIKeyKFKOXTQAJINBLV-UHFFFAOYSA-N
XLogP-1.17
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 124708211
(3S)-5-[[(2R,3S,4S,5R,6S)-6-[4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 162980998
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
CID 51136583
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
CID 162950444
[3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 73307032
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 163028543
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid (CID 75984199) is 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid is COC(=O)c1ccc(OC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)c(OC)c1.
What is the InChIKey of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid?
The InChIKey is KFKOXTQAJINBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O13/c1-21(29,7-14(22)23)8-15(24)32-9-13-16(25)17(26)18(27)20(34-13)33-11-5-4-10(19(28)31-3)6-12(11)30-2/h4-6,13,16-18,20,25-27,29H,7-9H2,1-3H3,(H,22,23).
What are the key properties of 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid?
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid has a molecular weight of 488.44 g/mol, XLogP of -1.17, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid is sourced from PubChem (CID 75984199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).