dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate

C29H50O6 — CID 11248943

About dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate

dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate (PubChem CID 11248943) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate.

Molecular Properties

• Compound Name: dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate
• PubChem CID: 11248943
• Molecular Formula: C29H50O6
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.36
• IUPAC Name: dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate
• SMILES: CCCCCCCCCCCCOC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
• InChI: InChI=1S/C29H50O6/c1-5-6-7-8-9-10-11-12-13-14-19-31-26(30)20-25-22(3)24-16-15-21(2)23-17-18-28(4)33-27(32-25)29(23,24)35-34-28/h21-25,27H,5-20H2,1-4H3/t21-,22-,23+,24+,25-,27-,28-,29-/m1/s1
• InChIKey: GJDAHKRKRPRFKX-NJJQYWCXSA-N
• XLogP: 7.09
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate?

The IUPAC name of dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate (CID 11248943) is dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate.

What is the SMILES notation for dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate?

The canonical SMILES for dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate is CCCCCCCCCCCCOC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.

What is the InChIKey of dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate?

The InChIKey is GJDAHKRKRPRFKX-NJJQYWCXSA-N. The full InChI is InChI=1S/C29H50O6/c1-5-6-7-8-9-10-11-12-13-14-19-31-26(30)20-25-22(3)24-16-15-21(2)23-17-18-28(4)33-27(32-25)29(23,24)35-34-28/h21-25,27H,5-20H2,1-4H3/t21-,22-,23+,24+,25-,27-,28-,29-/m1/s1.

What are the key properties of dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate?

dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate has a molecular weight of 494.71 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetate is sourced from PubChem (CID 11248943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).