[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate

C35H68O12S — CID 165295265

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate (PubChem CID 165295265) has the molecular formula C35H68O12S and a molecular weight of 712.98 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate
• PubChem CID: 165295265
• Molecular Formula: C35H68O12S
• Molecular Weight: 712.98 g/mol
• Exact Mass: 712.44
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCC
• InChI: InChI=1S/C35H68O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-43-27-29(45-31(37)24-22-6-4-2)28-44-35-33(39)34(47-48(40,41)42)32(38)30(26-36)46-35/h29-30,32-36,38-39H,3-28H2,1-2H3,(H,40,41,42)
• InChIKey: SMPXKJBREGQUGD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.98
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate (CID 165295265) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate is CCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCC.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate?

The InChIKey is SMPXKJBREGQUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-43-27-29(45-31(37)24-22-6-4-2)28-44-35-33(39)34(47-48(40,41)42)32(38)30(26-36)46-35/h29-30,32-36,38-39H,3-28H2,1-2H3,(H,40,41,42).

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate has a molecular weight of 712.98 g/mol, XLogP of 6.18, 32 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-icosoxypropan-2-yl] hexanoate is sourced from PubChem (CID 165295265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).