[6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid

C73H138O14S — CID 156580375

About [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid

[6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid (PubChem CID 156580375) has the molecular formula C73H138O14S and a molecular weight of 1271.96 g/mol. Its IUPAC name is [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid
• PubChem CID: 156580375
• Molecular Formula: C73H138O14S
• Molecular Weight: 1271.96 g/mol
• Exact Mass: 1270.98
• IUPAC Name: [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC1OC(CS(=O)(=O)O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H138O14S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66(74)82-61-64(84-67(75)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)62-83-73-72(87-69(77)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)71(70(78)65(85-73)63-88(79,80)81)86-68(76)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h64-65,70-73,78H,5-63H2,1-4H3,(H,79,80,81)/t64-,65?,70?,71?,72?,73?/m0/s1
• InChIKey: ZLDHOSKNQORRAO-UJFMFGCJSA-N
• XLogP: 20.18
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 66
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.96
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid?

The IUPAC name of [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid (CID 156580375) is [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid.

What is the SMILES notation for [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid?

The canonical SMILES for [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid is CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC1OC(CS(=O)(=O)O)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid?

The InChIKey is ZLDHOSKNQORRAO-UJFMFGCJSA-N. The full InChI is InChI=1S/C73H138O14S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66(74)82-61-64(84-67(75)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)62-83-73-72(87-69(77)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)71(70(78)65(85-73)63-88(79,80)81)86-68(76)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h64-65,70-73,78H,5-63H2,1-4H3,(H,79,80,81)/t64-,65?,70?,71?,72?,73?/m0/s1.

What are the key properties of [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid?

[6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid has a molecular weight of 1271.96 g/mol, XLogP of 20.18, 66 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(2R)-2,3-di(hexadecanoyloxy)propoxy]-4,5-di(hexadecanoyloxy)-3-hydroxyoxan-2-yl]methanesulfonic acid is sourced from PubChem (CID 156580375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).