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

C58H58O8 — CID 58429847

IUPAC[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC2COC(C)(C)OC2C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCC#CCCCCCC
InChIInChI=1S/C58H58O8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-53(59)62-51(46-60-56-49(4)48(3)54-52(63-56)47-61-57(5,6)65-54)55-50(64-58(7,8)66-55)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h48-52,54-56H,10,12,14,16,18,34,36,38,40,42,44,46-47H2,1-8H3/t48?,49?,50-,51+,52?,54?,55-,56?/m1/s1
InChIKeyIAESNKADIGLBDL-FRPBZYHVSA-N
MW883.09 g/mol
LogP6.96
Rot. Bonds15

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

[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (PubChem CID 58429847) has the molecular formula C58H58O8 and a molecular weight of 883.09 g/mol. Its IUPAC name is [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate.

Molecular Properties

Compound Name[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
PubChem CID58429847
Molecular FormulaC58H58O8
Molecular Weight883.09 g/mol
Exact Mass882.41
IUPAC Name[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@@H](COC1OC2COC(C)(C)OC2C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCC#CCCCCCC
InChIInChI=1S/C58H58O8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-53(59)62-51(46-60-56-49(4)48(3)54-52(63-56)47-61-57(5,6)65-54)55-50(64-58(7,8)66-55)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h48-52,54-56H,10,12,14,16,18,34,36,38,40,42,44,46-47H2,1-8H3/t48?,49?,50-,51+,52?,54?,55-,56?/m1/s1
InChIKeyIAESNKADIGLBDL-FRPBZYHVSA-N
XLogP6.96
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.09
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The IUPAC name of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (CID 58429847) is [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate.
What is the SMILES notation for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The canonical SMILES for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]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(C)(C)OC2C(C)C1C)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCC#CCCCCCC.
What is the InChIKey of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The InChIKey is IAESNKADIGLBDL-FRPBZYHVSA-N. The full InChI is InChI=1S/C58H58O8/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-53(59)62-51(46-60-56-49(4)48(3)54-52(63-56)47-61-57(5,6)65-54)55-50(64-58(7,8)66-55)44-42-40-38-36-34-22-20-18-16-14-12-10-2/h48-52,54-56H,10,12,14,16,18,34,36,38,40,42,44,46-47H2,1-8H3/t48?,49?,50-,51+,52?,54?,55-,56?/m1/s1.
What are the key properties of [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate has a molecular weight of 883.09 g/mol, XLogP of 6.96, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]-2-[(2,2,7,8-tetramethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]ethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate is sourced from PubChem (CID 58429847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).