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

C37H58O10 — CID 77105846

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

[(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 77105846) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate
• PubChem CID: 77105846
• Molecular Formula: C37H58O10
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.40
• IUPAC Name: [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate
• SMILES: C[C@H]1[C@@H](C[C@H](OC(=O)C(C)(C)C)C2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)C53OO4)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1C42OO3
• InChI: InChI=1S/C37H58O10/c1-19-10-12-25-21(3)27(40-31-36(25)23(19)14-16-34(8,42-31)44-46-36)18-28(39-30(38)33(5,6)7)29-22(4)26-13-11-20(2)24-15-17-35(9)43-32(41-29)37(24,26)47-45-35/h19-29,31-32H,10-18H2,1-9H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29?,31-,32-,34+,35+,36?,37?/m1/s1
• InChIKey: KFLYEJYPXMNHPQ-XYURIDHPSA-N
• XLogP: 6.84
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate (CID 77105846) is [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate is C[C@H]1[C@@H](C[C@H](OC(=O)C(C)(C)C)C2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CC[C@@H]([C@H]2C)C53OO4)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1C42OO3.

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

The InChIKey is KFLYEJYPXMNHPQ-XYURIDHPSA-N. The full InChI is InChI=1S/C37H58O10/c1-19-10-12-25-21(3)27(40-31-36(25)23(19)14-16-34(8,42-31)44-46-36)18-28(39-30(38)33(5,6)7)29-22(4)26-13-11-20(2)24-15-17-35(9)43-32(41-29)37(24,26)47-45-35/h19-29,31-32H,10-18H2,1-9H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29?,31-,32-,34+,35+,36?,37?/m1/s1.

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

[(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 662.86 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[(1S,4S,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 77105846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).