3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid

C32H60O13 — CID 146578756

About 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid

3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid (PubChem CID 146578756) has the molecular formula C32H60O13 and a molecular weight of 652.82 g/mol. Its IUPAC name is 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid.

Molecular Properties

• Compound Name: 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid
• PubChem CID: 146578756
• Molecular Formula: C32H60O13
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.40
• IUPAC Name: 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid
• SMILES: CCCCCCCC(CC(=O)O)OC(=O)C[C@@H](CCCCCCC)OC(OC1OC(C)C(O)C(O)C1O)C(O)C(O)C(C)OC
• InChI: InChI=1S/C32H60O13/c1-6-8-10-12-14-16-22(18-24(33)34)43-25(35)19-23(17-15-13-11-9-7-2)44-32(29(39)26(36)20(3)41-5)45-31-30(40)28(38)27(37)21(4)42-31/h20-23,26-32,36-40H,6-19H2,1-5H3,(H,33,34)/t20?,21?,22?,23-,26?,27?,28?,29?,30?,31?,32?/m1/s1
• InChIKey: DYHBNGODXSJCGA-JMIPEAGXSA-N
• XLogP: 2.80
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid?

The IUPAC name of 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid (CID 146578756) is 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid.

What is the SMILES notation for 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid?

The canonical SMILES for 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid is CCCCCCCC(CC(=O)O)OC(=O)C[C@@H](CCCCCCC)OC(OC1OC(C)C(O)C(O)C1O)C(O)C(O)C(C)OC.

What is the InChIKey of 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid?

The InChIKey is DYHBNGODXSJCGA-JMIPEAGXSA-N. The full InChI is InChI=1S/C32H60O13/c1-6-8-10-12-14-16-22(18-24(33)34)43-25(35)19-23(17-15-13-11-9-7-2)44-32(29(39)26(36)20(3)41-5)45-31-30(40)28(38)27(37)21(4)42-31/h20-23,26-32,36-40H,6-19H2,1-5H3,(H,33,34)/t20?,21?,22?,23-,26?,27?,28?,29?,30?,31?,32?/m1/s1.

What are the key properties of 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid?

3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid has a molecular weight of 652.82 g/mol, XLogP of 2.80, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid is sourced from PubChem (CID 146578756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).