[(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)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate

C115H116O18 — CID 123845508

IUPAC[(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)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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](COC1OC(CO)C(O)C(O)C1O)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.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
InChIInChI=1S/C62H62O8.C53H54O10/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;1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)60-46(43-59-52-50(58)49(57)48(56)45(42-54)61-52)51-44(62-53(3,4)63-51)40-38-36-34-32-30-18-16-14-12-10-8-6-2/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;44-46,48-52,54,56-58H,6,8,10,12,14,16,18,30,32,34,36,38,40,42-43H2,1-4H3/t51?,52?,54-,55?,56+,58?,59-,60?,61?;44-,45?,46+,48?,49?,50?,51-,52?/m11/s1
InChIKeyUEXYXGMQVODVQS-WBOUFJRBSA-N
MW1786.17 g/mol
LogP12.08
Rot. Bonds38

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)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (PubChem CID 123845508) has the molecular formula C115H116O18 and a molecular weight of 1786.17 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
PubChem CID123845508
Molecular FormulaC115H116O18
Molecular Weight1786.17 g/mol
Exact Mass1784.82
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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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](COC1OC(CO)C(O)C(O)C1O)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.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
InChIInChI=1S/C62H62O8.C53H54O10/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;1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)60-46(43-59-52-50(58)49(57)48(56)45(42-54)61-52)51-44(62-53(3,4)63-51)40-38-36-34-32-30-18-16-14-12-10-8-6-2/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;44-46,48-52,54,56-58H,6,8,10,12,14,16,18,30,32,34,36,38,40,42-43H2,1-4H3/t51?,52?,54-,55?,56+,58?,59-,60?,61?;44-,45?,46+,48?,49?,50?,51-,52?/m11/s1
InChIKeyUEXYXGMQVODVQS-WBOUFJRBSA-N
XLogP12.08
TPSA225.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.17
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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)-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)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate with MolForge

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Related Compounds

[(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
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[6-(methoxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
CID 58429846
(4aR,6R,7R,8R,8aR)-2-phenyl-6-undeca-2,4-diynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 132606804
(2R,4aR,6R,7R,8R,8aS)-6-[(2R)-2,3-dihydroxypropoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 57343452
(2S,5R)-2-[[(6R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139026189
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
[(2S,3R)-1-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azidoundec-4-en-3-yl] benzoate
CID 56626157
tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 130466606
2-[[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethylcarbamic acid
CID 118005593
(4aR,7R,8R,8aR)-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 91030531
(2S,4aR,6R,7R,8R,8aR)-6-[(2S,3S)-2,3-dihydroxy-3-phenylpropoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 57343293

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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate (CID 123845508) 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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](COC1OC(CO)C(O)C(O)C1O)[C@@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCCCCC.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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate?
The InChIKey is UEXYXGMQVODVQS-WBOUFJRBSA-N. The full InChI is InChI=1S/C62H62O8.C53H54O10/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;1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)60-46(43-59-52-50(58)49(57)48(56)45(42-54)61-52)51-44(62-53(3,4)63-51)40-38-36-34-32-30-18-16-14-12-10-8-6-2/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;44-46,48-52,54,56-58H,6,8,10,12,14,16,18,30,32,34,36,38,40,42-43H2,1-4H3/t51?,52?,54-,55?,56+,58?,59-,60?,61?;44-,45?,46+,48?,49?,50?,51-,52?/m11/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)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate has a molecular weight of 1786.17 g/mol, XLogP of 12.08, 38 rotatable bonds, 4 hydrogen bond donors, and 18 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;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate is sourced from PubChem (CID 123845508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).