[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate

C39H74O12S — CID 165254046

About [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate (PubChem CID 165254046) has the molecular formula C39H74O12S and a molecular weight of 767.08 g/mol. Its IUPAC name is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate.

Molecular Properties

• Compound Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate
• PubChem CID: 165254046
• Molecular Formula: C39H74O12S
• Molecular Weight: 767.08 g/mol
• Exact Mass: 766.49
• IUPAC Name: [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C39H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-47-31-33(49-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h12,14,33-34,36-40,42-43H,3-11,13,15-32H2,1-2H3,(H,44,45,46)/b14-12-
• InChIKey: MFPIRWSCTYGJNF-OWBHPGMISA-N
• XLogP: 7.52
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.08
LogP ≤ 5	7.52
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': 'isolated_alkene', '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-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate?

The IUPAC name of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate (CID 165254046) is [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate.

What is the SMILES notation for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate?

The canonical SMILES for [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate is CCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O.

What is the InChIKey of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate?

The InChIKey is MFPIRWSCTYGJNF-OWBHPGMISA-N. The full InChI is InChI=1S/C39H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-47-31-33(49-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h12,14,33-34,36-40,42-43H,3-11,13,15-32H2,1-2H3,(H,44,45,46)/b14-12-.

What are the key properties of [1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate?

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate has a molecular weight of 767.08 g/mol, XLogP of 7.52, 35 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-pentadecoxypropan-2-yl] (Z)-pentadec-9-enoate is sourced from PubChem (CID 165254046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).