3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid

C30H56O9 — CID 101420107

About 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid

3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid (PubChem CID 101420107) has the molecular formula C30H56O9 and a molecular weight of 560.77 g/mol. Its IUPAC name is 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
• PubChem CID: 101420107
• Molecular Formula: C30H56O9
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.39
• IUPAC Name: 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
• SMILES: CCCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H56O9/c1-4-6-8-10-12-14-16-18-23(20-25(31)32)38-26(33)21-24(19-17-15-13-11-9-7-5-2)39-30-29(36)28(35)27(34)22(3)37-30/h22-24,27-30,34-36H,4-21H2,1-3H3,(H,31,32)/t22-,23?,24?,27-,28+,29+,30-/m0/s1
• InChIKey: OXOZZIQAJFDZGU-WKLDAGSTSA-N
• XLogP: 5.26
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	5.26
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 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid?

The IUPAC name of 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid (CID 101420107) is 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid.

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

The canonical SMILES for 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid is CCCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

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

The InChIKey is OXOZZIQAJFDZGU-WKLDAGSTSA-N. The full InChI is InChI=1S/C30H56O9/c1-4-6-8-10-12-14-16-18-23(20-25(31)32)38-26(33)21-24(19-17-15-13-11-9-7-5-2)39-30-29(36)28(35)27(34)22(3)37-30/h22-24,27-30,34-36H,4-21H2,1-3H3,(H,31,32)/t22-,23?,24?,27-,28+,29+,30-/m0/s1.

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

3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid has a molecular weight of 560.77 g/mol, XLogP of 5.26, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid is sourced from PubChem (CID 101420107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).