(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

C16H30O9 — CID 38355726

About (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (PubChem CID 38355726) has the molecular formula C16H30O9 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

Molecular Properties

• Compound Name: (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
• PubChem CID: 38355726
• Molecular Formula: C16H30O9
• Molecular Weight: 366.41 g/mol
• Exact Mass: 366.19
• IUPAC Name: (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
• SMILES: CCCCC[C@@H](O)C[C@@H](CC(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H30O9/c1-2-3-4-5-9(18)6-10(7-12(19)20)24-16-15(23)14(22)13(21)11(8-17)25-16/h9-11,13-18,21-23H,2-8H2,1H3,(H,19,20)/t9-,10+,11+,13-,14-,15+,16-/m1/s1
• InChIKey: PTIFESOLWOSEEW-IQPCLXTBSA-N
• XLogP: -1.02
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.41
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

The IUPAC name of (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (CID 38355726) is (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

What is the SMILES notation for (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

The canonical SMILES for (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is CCCCC[C@@H](O)C[C@@H](CC(=O)O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

The InChIKey is PTIFESOLWOSEEW-IQPCLXTBSA-N. The full InChI is InChI=1S/C16H30O9/c1-2-3-4-5-9(18)6-10(7-12(19)20)24-16-15(23)14(22)13(21)11(8-17)25-16/h9-11,13-18,21-23H,2-8H2,1H3,(H,19,20)/t9-,10+,11+,13-,14-,15+,16-/m1/s1.

What are the key properties of (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid has a molecular weight of 366.41 g/mol, XLogP of -1.02, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 38355726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).