bis[(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] 4,8-dioxoundecanedioate

C41H60O14 — CID 122519376

About bis[(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] 4,8-dioxoundecanedioate

bis[(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] 4,8-dioxoundecanedioate (PubChem CID 122519376) has the molecular formula C41H60O14 and a molecular weight of 776.92 g/mol. Its IUPAC name is bis[(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] 4,8-dioxoundecanedioate.

Molecular Properties

• Compound Name: bis[(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] 4,8-dioxoundecanedioate
• PubChem CID: 122519376
• Molecular Formula: C41H60O14
• Molecular Weight: 776.92 g/mol
• Exact Mass: 776.40
• IUPAC Name: bis[(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] 4,8-dioxoundecanedioate
• SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)CCCC(=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/C41H60O14/c1-22-10-14-30-24(3)34(48-36-40(30)28(22)18-20-38(5,50-36)52-54-40)46-32(44)16-12-26(42)8-7-9-27(43)13-17-33(45)47-35-25(4)31-15-11-23(2)29-19-21-39(6)51-37(49-35)41(29,31)55-53-39/h22-25,28-31,34-37H,7-21H2,1-6H3/t22-,23-,24-,25-,28+,29+,30+,31+,34-,35-,36-,37-,38+,39+,40-,41-/m1/s1
• InChIKey: YSPLQLAKVQEOMR-AXPBARBESA-N
• XLogP: 6.36
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(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] 4,8-dioxoundecanedioate?

The IUPAC name of bis[(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] 4,8-dioxoundecanedioate (CID 122519376) is bis[(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] 4,8-dioxoundecanedioate.

What is the SMILES notation for bis[(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] 4,8-dioxoundecanedioate?

The canonical SMILES for bis[(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] 4,8-dioxoundecanedioate is C[C@H]1[C@H](OC(=O)CCC(=O)CCCC(=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 bis[(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] 4,8-dioxoundecanedioate?

The InChIKey is YSPLQLAKVQEOMR-AXPBARBESA-N. The full InChI is InChI=1S/C41H60O14/c1-22-10-14-30-24(3)34(48-36-40(30)28(22)18-20-38(5,50-36)52-54-40)46-32(44)16-12-26(42)8-7-9-27(43)13-17-33(45)47-35-25(4)31-15-11-23(2)29-19-21-39(6)51-37(49-35)41(29,31)55-53-39/h22-25,28-31,34-37H,7-21H2,1-6H3/t22-,23-,24-,25-,28+,29+,30+,31+,34-,35-,36-,37-,38+,39+,40-,41-/m1/s1.

What are the key properties of bis[(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] 4,8-dioxoundecanedioate?

bis[(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] 4,8-dioxoundecanedioate has a molecular weight of 776.92 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(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] 4,8-dioxoundecanedioate is sourced from PubChem (CID 122519376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).