1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

C62H90O25 — CID 167626126

About 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate (PubChem CID 167626126) has the molecular formula C62H90O25 and a molecular weight of 1235.38 g/mol. Its IUPAC name is 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
• PubChem CID: 167626126
• Molecular Formula: C62H90O25
• Molecular Weight: 1235.38 g/mol
• Exact Mass: 1234.58
• IUPAC Name: 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
• SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)OCC(CO)(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@](C)([C@H]2C)[C@@]35OO4)OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C62H90O25/c1-32-11-13-41-35(4)49(75-52-60(41)38(32)22-26-56(8,79-52)82-85-60)72-45(66)17-15-43(64)70-30-59(29-63,78-48(69)20-19-46(67)73-50-36(5)42-14-12-33(2)39-23-27-57(9)80-53(76-50)61(39,42)86-83-57)31-71-44(65)16-18-47(68)74-51-37(6)55(7)25-21-34(3)40-24-28-58(10)81-54(77-51)62(40,55)87-84-58/h32-42,49-54,63H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59?,60-,61-,62+/m1/s1
• InChIKey: RGFGUZPCBHIFJD-FESYFFIKSA-N
• XLogP: 7.33
• TPSA: 288.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.38
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

The IUPAC name of 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate (CID 167626126) is 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate.

What is the SMILES notation for 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

The canonical SMILES for 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate is C[C@H]1[C@H](OC(=O)CCC(=O)OCC(CO)(COC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@](C)([C@H]2C)[C@@]35OO4)OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

The InChIKey is RGFGUZPCBHIFJD-FESYFFIKSA-N. The full InChI is InChI=1S/C62H90O25/c1-32-11-13-41-35(4)49(75-52-60(41)38(32)22-26-56(8,79-52)82-85-60)72-45(66)17-15-43(64)70-30-59(29-63,78-48(69)20-19-46(67)73-50-36(5)42-14-12-33(2)39-23-27-57(9)80-53(76-50)61(39,42)86-83-57)31-71-44(65)16-18-47(68)74-51-37(6)55(7)25-21-34(3)40-24-28-58(10)81-54(77-51)62(40,55)87-84-58/h32-42,49-54,63H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59?,60-,61-,62+/m1/s1.

What are the key properties of 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate?

1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate has a molecular weight of 1235.38 g/mol, XLogP of 7.33, 18 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(hydroxymethyl)-3-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxy-2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxypropyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate is sourced from PubChem (CID 167626126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).