[(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate

C62H62O8 — CID 58429884

About [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate

[(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (PubChem CID 58429884) has the molecular formula C62H62O8 and a molecular weight of 935.17 g/mol. Its IUPAC name is [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate.

Molecular Properties

• Compound Name: [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
• PubChem CID: 58429884
• Molecular Formula: C62H62O8
• Molecular Weight: 935.17 g/mol
• Exact Mass: 934.44
• IUPAC Name: [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC2COC(c3ccccc3)OC2C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC
• InChI: InChI=1S/C62H62O8/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-44-48-57(63)66-56(59-54(69-62(5,6)70-59)47-43-38-36-34-32-20-18-16-14-12-10-8-2)50-64-60-52(4)51(3)58-55(67-60)49-65-61(68-58)53-45-41-40-42-46-53/h40-42,45-46,51-52,54-56,58-61H,8,10,12,14,16,18,20,32,34,36,38,43,47,49-50H2,1-6H3/t51?,52?,54-,55?,56+,58?,59-,60?,61?/m1/s1
• InChIKey: QZECARMEQYCIFH-USYQPBRVSA-N
• XLogP: 8.70
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.17
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?

The IUPAC name of [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (CID 58429884) is [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate.

What is the SMILES notation for [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?

The canonical SMILES for [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC2COC(c3ccccc3)OC2C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.

What is the InChIKey of [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?

The InChIKey is QZECARMEQYCIFH-USYQPBRVSA-N. The full InChI is InChI=1S/C62H62O8/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-44-48-57(63)66-56(59-54(69-62(5,6)70-59)47-43-38-36-34-32-20-18-16-14-12-10-8-2)50-64-60-52(4)51(3)58-55(67-60)49-65-61(68-58)53-45-41-40-42-46-53/h40-42,45-46,51-52,54-56,58-61H,8,10,12,14,16,18,20,32,34,36,38,43,47,49-50H2,1-6H3/t51?,52?,54-,55?,56+,58?,59-,60?,61?/m1/s1.

What are the key properties of [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?

[(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate has a molecular weight of 935.17 g/mol, XLogP of 8.70, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate is sourced from PubChem (CID 58429884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).