(3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid

C29H54O9 — CID 129155809

About (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid

(3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid (PubChem CID 129155809) has the molecular formula C29H54O9 and a molecular weight of 546.74 g/mol. Its IUPAC name is (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid
• PubChem CID: 129155809
• Molecular Formula: C29H54O9
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.38
• IUPAC Name: (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid
• SMILES: CCCCCCC[C@H](CC(=O)OC(C)(C)[C@H](CCCCCCC)CC(=O)O)O[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H54O9/c1-6-8-10-12-14-16-21(18-23(30)31)29(4,5)38-24(32)19-22(17-15-13-11-9-7-2)37-28-27(35)26(34)25(33)20(3)36-28/h20-22,25-28,33-35H,6-19H2,1-5H3,(H,30,31)/t20-,21-,22-,25-,26-,27-,28-/m1/s1
• InChIKey: FKGWXBURVDOACV-DPFHVQFFSA-N
• XLogP: 4.72
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
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 (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid?

The IUPAC name of (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid (CID 129155809) is (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid.

What is the SMILES notation for (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid?

The canonical SMILES for (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid is CCCCCCC[C@H](CC(=O)OC(C)(C)[C@H](CCCCCCC)CC(=O)O)O[C@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid?

The InChIKey is FKGWXBURVDOACV-DPFHVQFFSA-N. The full InChI is InChI=1S/C29H54O9/c1-6-8-10-12-14-16-21(18-23(30)31)29(4,5)38-24(32)19-22(17-15-13-11-9-7-2)37-28-27(35)26(34)25(33)20(3)36-28/h20-22,25-28,33-35H,6-19H2,1-5H3,(H,30,31)/t20-,21-,22-,25-,26-,27-,28-/m1/s1.

What are the key properties of (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid?

(3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid has a molecular weight of 546.74 g/mol, XLogP of 4.72, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid is sourced from PubChem (CID 129155809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).