[6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C46H84O12S — CID 138276102

About [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 138276102) has the molecular formula C46H84O12S and a molecular weight of 861.23 g/mol. Its IUPAC name is [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 138276102
• Molecular Formula: C46H84O12S
• Molecular Weight: 861.23 g/mol
• Exact Mass: 860.57
• IUPAC Name: [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C46H84O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-42(48)57-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)36-55-41(47)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,18-19,39-40,43-46,49-51H,3-13,15,17,20-38H2,1-2H3,(H,52,53,54)/b16-14-,19-18-
• InChIKey: UWXGFKRMMWNLHO-JHHNDBJRSA-N
• XLogP: 9.62
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.23
LogP ≤ 5	9.62
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 [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 138276102) is [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is UWXGFKRMMWNLHO-JHHNDBJRSA-N. The full InChI is InChI=1S/C46H84O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-42(48)57-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)36-55-41(47)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,18-19,39-40,43-46,49-51H,3-13,15,17,20-38H2,1-2H3,(H,52,53,54)/b16-14-,19-18-.

What are the key properties of [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 861.23 g/mol, XLogP of 9.62, 39 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 138276102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).