4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

C29H37NO10 — CID 10918735

About 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate

4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 10918735) has the molecular formula C29H37NO10 and a molecular weight of 559.61 g/mol. Its IUPAC name is 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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: 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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: 10918735
• Molecular Formula: C29H37NO10
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.24
• IUPAC Name: 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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: COc1ccc(C(C#N)OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CCC([C@H]2C)[C@]53OO4)c(OC)c1
• InChI: InChI=1S/C29H37NO10/c1-16-6-9-21-17(2)26(37-27-29(21)20(16)12-13-28(3,38-27)39-40-29)36-25(32)11-10-24(31)35-23(15-30)19-8-7-18(33-4)14-22(19)34-5/h7-8,14,16-17,20-21,23,26-27H,6,9-13H2,1-5H3/t16-,17-,20?,21?,23?,26-,27-,28+,29-/m1/s1
• InChIKey: SXSFVZHPUSASDA-VCIFELMQSA-N
• XLogP: 4.34
• TPSA: 131.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 10918735) is 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 COc1ccc(C(C#N)OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@]4(C)CCC5[C@H](C)CCC([C@H]2C)[C@]53OO4)c(OC)c1.

What is the InChIKey of 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 SXSFVZHPUSASDA-VCIFELMQSA-N. The full InChI is InChI=1S/C29H37NO10/c1-16-6-9-21-17(2)26(37-27-29(21)20(16)12-13-28(3,38-27)39-40-29)36-25(32)11-10-24(31)35-23(15-30)19-8-7-18(33-4)14-22(19)34-5/h7-8,14,16-17,20-21,23,26-27H,6,9-13H2,1-5H3/t16-,17-,20?,21?,23?,26-,27-,28+,29-/m1/s1.

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

4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 559.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[cyano-(2,4-dimethoxyphenyl)methyl] 1-O-[(1S,5R,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 10918735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).