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

C19H26O11 — CID 45360201

IUPAC3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid
SMILESCC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O11/c1-19(27,6-13(21)22)7-14(23)28-9-10-2-4-11(5-3-10)29-18-17(26)16(25)15(24)12(8-20)30-18/h2-5,12,15-18,20,24-27H,6-9H2,1H3,(H,21,22)/t12-,15-,16+,17-,18-,19?/m1/s1
InChIKeyABVDJKDAAWCYKH-PNJCVKMMSA-N
MW430.41 g/mol
LogP-1.48
Rot. Bonds9

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

3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid (PubChem CID 45360201) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid
PubChem CID45360201
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid
SMILESCC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O11/c1-19(27,6-13(21)22)7-14(23)28-9-10-2-4-11(5-3-10)29-18-17(26)16(25)15(24)12(8-20)30-18/h2-5,12,15-18,20,24-27H,6-9H2,1H3,(H,21,22)/t12-,15-,16+,17-,18-,19?/m1/s1
InChIKeyABVDJKDAAWCYKH-PNJCVKMMSA-N
XLogP-1.48
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid (CID 45360201) is 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid is CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid?
The InChIKey is ABVDJKDAAWCYKH-PNJCVKMMSA-N. The full InChI is InChI=1S/C19H26O11/c1-19(27,6-13(21)22)7-14(23)28-9-10-2-4-11(5-3-10)29-18-17(26)16(25)15(24)12(8-20)30-18/h2-5,12,15-18,20,24-27H,6-9H2,1H3,(H,21,22)/t12-,15-,16+,17-,18-,19?/m1/s1.
What are the key properties of 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid?
3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid has a molecular weight of 430.41 g/mol, XLogP of -1.48, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]pentanoic acid is sourced from PubChem (CID 45360201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).