[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate

C49H87IO6Si2 — CID 46849961

IUPAC[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
SMILESC=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](OC(=O)/C=C/CCC[C@@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C(C)/C=C/I)OCOC
InChIInChI=1S/C49H87IO6Si2/c1-19-45(55-57(36(3)4,37(5)6)38(7)8)28-24-22-26-30-49(51)54-48(44(17)33-43(16)31-32-50)34-42(15)27-23-21-25-29-47(53-35-52-18)46(20-2)56-58(39(9)10,40(11)12)41(13)14/h19-21,23,26-27,30-33,36-41,44-48H,1-2,22,24-25,28-29,34-35H2,3-18H3/b23-21+,30-26+,32-31+,42-27+,43-33+/t44-,45-,46?,47+,48-/m1/s1
InChIKeyWAWRVEFGVHHIMC-SMRGOYFQSA-N
MW955.30 g/mol
LogP15.31
Rot. Bonds31

About [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate

[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate (PubChem CID 46849961) has the molecular formula C49H87IO6Si2 and a molecular weight of 955.30 g/mol. Its IUPAC name is [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate.

Molecular Properties

Compound Name[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
PubChem CID46849961
Molecular FormulaC49H87IO6Si2
Molecular Weight955.30 g/mol
Exact Mass954.51
IUPAC Name[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
SMILESC=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](OC(=O)/C=C/CCC[C@@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C(C)/C=C/I)OCOC
InChIInChI=1S/C49H87IO6Si2/c1-19-45(55-57(36(3)4,37(5)6)38(7)8)28-24-22-26-30-49(51)54-48(44(17)33-43(16)31-32-50)34-42(15)27-23-21-25-29-47(53-35-52-18)46(20-2)56-58(39(9)10,40(11)12)41(13)14/h19-21,23,26-27,30-33,36-41,44-48H,1-2,22,24-25,28-29,34-35H2,3-18H3/b23-21+,30-26+,32-31+,42-27+,43-33+/t44-,45-,46?,47+,48-/m1/s1
InChIKeyWAWRVEFGVHHIMC-SMRGOYFQSA-N
XLogP15.31
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.30
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate with MolForge

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

Launch Full Analysis

Related Compounds

(2E,4Z,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11650181
(2E,4E,6E,8E,10E,12S,13S,15S)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-12-(methoxymethoxy)-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid
CID 11685860
methyl (2Z,4E,6R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-6-methylnona-2,4-dienoate
CID 15981705
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7R)-7-(methoxymethoxy)nona-2,8-dienoate
CID 101852295
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7S)-7-(methoxymethoxy)nona-2,8-dienoate
CID 134941097
ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate
CID 135015589
[(1E,3E,5R,6R,8E,10E,14S,15S)-14-hydroxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 139252215
[(1E,3E,5R,6R,8E,10E,14S,15S)-14-carbamoyloxy-1-iodo-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate
CID 139252216
ethyl (2E,4E,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)octa-2,4-dienoate
CID 139252223
methyl (2E,4S,5S,6E,8Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-4-(methoxymethoxy)-6,8-dimethylnona-2,6,8-trienoate
CID 154721874
Methyl 7-hydroxy-9-(methoxymethoxy)-6,8-dimethyl-2,4-nonadienoate, (E,E)-, TBDMS derivative
CID 5364267
methyl (2E,4E,6S)-4-methyl-6-[(2S,4E,6E,10R,11R,12E,18E)-4-methyl-14,20-dioxo-10-trimethylsilyloxy-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]hepta-2,4-dienoate
CID 59558875

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?
The IUPAC name of [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate (CID 46849961) is [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate.
What is the SMILES notation for [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?
The canonical SMILES for [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate is C=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](OC(=O)/C=C/CCC[C@@H](C=C)O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)/C=C(C)/C=C/I)OCOC.
What is the InChIKey of [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?
The InChIKey is WAWRVEFGVHHIMC-SMRGOYFQSA-N. The full InChI is InChI=1S/C49H87IO6Si2/c1-19-45(55-57(36(3)4,37(5)6)38(7)8)28-24-22-26-30-49(51)54-48(44(17)33-43(16)31-32-50)34-42(15)27-23-21-25-29-47(53-35-52-18)46(20-2)56-58(39(9)10,40(11)12)41(13)14/h19-21,23,26-27,30-33,36-41,44-48H,1-2,22,24-25,28-29,34-35H2,3-18H3/b23-21+,30-26+,32-31+,42-27+,43-33+/t44-,45-,46?,47+,48-/m1/s1.
What are the key properties of [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate?
[(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate has a molecular weight of 955.30 g/mol, XLogP of 15.31, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,5R,6R,8E,10E,14S,15S)-1-iodo-14-(methoxymethoxy)-3,5,8-trimethyl-15-tri(propan-2-yl)silyloxyheptadeca-1,3,8,10,16-pentaen-6-yl] (2E,7S)-7-tri(propan-2-yl)silyloxynona-2,8-dienoate is sourced from PubChem (CID 46849961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).