(4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

C18H26O10 — CID 165064958

About (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

(4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (PubChem CID 165064958) has the molecular formula C18H26O10 and a molecular weight of 402.40 g/mol. Its IUPAC name is (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• PubChem CID: 165064958
• Molecular Formula: C18H26O10
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.15
• IUPAC Name: (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• SMILES: C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)CC
• InChI: InChI=1S/C18H26O10/c1-3-8(20)5-10-9(4-2)17(26-7-11(10)16(24)25)28-18-15(23)14(22)13(21)12(6-19)27-18/h4,7,10,12-15,17-19,21-23H,3,5-6H2,1-2H3,(H,24,25)/b9-4+/t10-,12+,13+,14-,15+,17-,18-/m0/s1
• InChIKey: VEQSDFJAUHYUOD-HSRSLQTKSA-N
• XLogP: -0.94
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

The IUPAC name of (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (CID 165064958) is (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.

What is the SMILES notation for (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

The canonical SMILES for (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)CC.

What is the InChIKey of (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

The InChIKey is VEQSDFJAUHYUOD-HSRSLQTKSA-N. The full InChI is InChI=1S/C18H26O10/c1-3-8(20)5-10-9(4-2)17(26-7-11(10)16(24)25)28-18-15(23)14(22)13(21)12(6-19)27-18/h4,7,10,12-15,17-19,21-23H,3,5-6H2,1-2H3,(H,24,25)/b9-4+/t10-,12+,13+,14-,15+,17-,18-/m0/s1.

What are the key properties of (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

(4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of -0.94, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 165064958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).