[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate

C37H54O7 — CID 11685869

About [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate

[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate (PubChem CID 11685869) has the molecular formula C37H54O7 and a molecular weight of 610.83 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate
• PubChem CID: 11685869
• Molecular Formula: C37H54O7
• Molecular Weight: 610.83 g/mol
• Exact Mass: 610.39
• IUPAC Name: [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate
• SMILES: CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C37H54O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(38)43-35-33(39)37(40-2)42-31-29-41-36(44-34(31)35)30-26-23-22-24-27-30/h22-24,26-27,31,33-37,39H,3-11,16-21,25,28-29H2,1-2H3/t31-,33-,34-,35-,36-,37+/m1/s1
• InChIKey: AZTPVDMFXZUORV-WUCBAENNSA-N
• XLogP: 7.40
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.83
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate?

The IUPAC name of [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate (CID 11685869) is [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate.

What is the SMILES notation for [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate?

The canonical SMILES for [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate is CCCCCCCCCCC#CC#CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.

What is the InChIKey of [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate?

The InChIKey is AZTPVDMFXZUORV-WUCBAENNSA-N. The full InChI is InChI=1S/C37H54O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32(38)43-35-33(39)37(40-2)42-31-29-41-36(44-34(31)35)30-26-23-22-24-27-30/h22-24,26-27,31,33-37,39H,3-11,16-21,25,28-29H2,1-2H3/t31-,33-,34-,35-,36-,37+/m1/s1.

What are the key properties of [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate?

[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate has a molecular weight of 610.83 g/mol, XLogP of 7.40, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tricosa-10,12-diynoate is sourced from PubChem (CID 11685869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).