[(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C37H62O12S — CID 134719596

About [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134719596) has the molecular formula C37H62O12S and a molecular weight of 730.96 g/mol. Its IUPAC name is [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134719596
• Molecular Formula: C37H62O12S
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.40
• IUPAC Name: [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CC/C=C/C/C=C/CCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C37H62O12S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(39)48-30(27-46-32(38)25-23-21-19-17-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h6,8,12,15-17,20,22,30-31,34-37,40-42H,3-5,7,9-11,13-14,18-19,21,23-29H2,1-2H3,(H,43,44,45)/b8-6+,16-15+,17-12+,22-20+/t30?,31-,34-,35?,36?,37+/m1/s1
• InChIKey: AUTBZKGJPZJNOL-SRKZAZMZSA-N
• XLogP: 5.66
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	5.66
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 [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134719596) is [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CC/C=C/C/C=C/CCCCC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)C(O)C1O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is AUTBZKGJPZJNOL-SRKZAZMZSA-N. The full InChI is InChI=1S/C37H62O12S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(39)48-30(27-46-32(38)25-23-21-19-17-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h6,8,12,15-17,20,22,30-31,34-37,40-42H,3-5,7,9-11,13-14,18-19,21,23-29H2,1-2H3,(H,43,44,45)/b8-6+,16-15+,17-12+,22-20+/t30?,31-,34-,35?,36?,37+/m1/s1.

What are the key properties of [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 730.96 g/mol, XLogP of 5.66, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6S)-6-[3-[(6E,9E)-dodeca-6,9-dienoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134719596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).