[(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

C38H72O12S — CID 134777561

About [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid

[(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 134777561) has the molecular formula C38H72O12S and a molecular weight of 753.05 g/mol. Its IUPAC name is [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 134777561
• Molecular Formula: C38H72O12S
• Molecular Weight: 753.05 g/mol
• Exact Mass: 752.47
• IUPAC Name: [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C38H72O12S/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(39)47-28-31(49-34(40)27-25-23-21-18-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h31-32,35-38,41-43H,3-30H2,1-2H3,(H,44,45,46)/t31-,32+,35+,36?,37?,38-/m1/s1
• InChIKey: WYGAYCJEBGNVBS-HRGHLBKYSA-N
• XLogP: 6.95
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.05
LogP ≤ 5	6.95
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 [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid (CID 134777561) is [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CS(=O)(=O)O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is WYGAYCJEBGNVBS-HRGHLBKYSA-N. The full InChI is InChI=1S/C38H72O12S/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(39)47-28-31(49-34(40)27-25-23-21-18-12-10-8-6-4-2)29-48-38-37(43)36(42)35(41)32(50-38)30-51(44,45)46/h31-32,35-38,41-43H,3-30H2,1-2H3,(H,44,45,46)/t31-,32+,35+,36?,37?,38-/m1/s1.

What are the key properties of [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid?

[(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 753.05 g/mol, XLogP of 6.95, 33 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6R)-6-[(2S)-2-dodecanoyloxy-3-heptadecanoyloxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 134777561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).