[(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

C47H83IO5Si2 — CID 139252215

IUPAC[(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
SMILESC=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)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
InChIInChI=1S/C47H83IO5Si2/c1-18-43(52-54(34(3)4,35(5)6)36(7)8)27-23-21-25-29-47(50)51-46(42(17)32-41(16)30-31-48)33-40(15)26-22-20-24-28-44(49)45(19-2)53-55(37(9)10,38(11)12)39(13)14/h18-20,22,25-26,29-32,34-39,42-46,49H,1-2,21,23-24,27-28,33H2,3-17H3/b22-20+,29-25+,31-30+,40-26+,41-32+/t42-,43-,44+,45?,46-/m1/s1
InChIKeyJYHGUOFPCOIOOT-IOGPVQJLSA-N
MW911.25 g/mol
LogP14.68
Rot. Bonds28

About [(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

[(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 (PubChem CID 139252215) has the molecular formula C47H83IO5Si2 and a molecular weight of 911.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139252215
Molecular FormulaC47H83IO5Si2
Molecular Weight911.25 g/mol
Exact Mass910.48
IUPAC Name[(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
SMILESC=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)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
InChIInChI=1S/C47H83IO5Si2/c1-18-43(52-54(34(3)4,35(5)6)36(7)8)27-23-21-25-29-47(50)51-46(42(17)32-41(16)30-31-48)33-40(15)26-22-20-24-28-44(49)45(19-2)53-55(37(9)10,38(11)12)39(13)14/h18-20,22,25-26,29-32,34-39,42-46,49H,1-2,21,23-24,27-28,33H2,3-17H3/b22-20+,29-25+,31-30+,40-26+,41-32+/t42-,43-,44+,45?,46-/m1/s1
InChIKeyJYHGUOFPCOIOOT-IOGPVQJLSA-N
XLogP14.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.25
LogP ≤ 514.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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ethyl (2E,4E,7R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-hydroxyethyl)octa-2,4-dienoate
CID 25137600
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
[(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
Ethyl (2e,5s,7r)-8-{[t-butyl(dimethyl)silyl]-oxy}-7-hydroxy-5-methyloct-2-enoate
CID 129758260
2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832155
2-[(1E,3R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832156
2-[(1E,3R,7E)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832157
ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate
CID 134982114
ethyl (2E,4E,6S)-6-[(2S,4E,6E,10R,11R,12E,18E)-10-hydroxy-4-methyl-14,20-dioxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-4-methylhepta-2,4-dienoate
CID 135013663
methyl (2E,4E,6R,7S,8S,10E,12E,14S,15S,16S)-7-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-2,4,6,8,10,14,16-heptamethyl-15-trimethylsilyloxyheptadeca-2,4,10,12-tetraenoate
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(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138980837

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)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.
What is the InChIKey of [(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?
The InChIKey is JYHGUOFPCOIOOT-IOGPVQJLSA-N. The full InChI is InChI=1S/C47H83IO5Si2/c1-18-43(52-54(34(3)4,35(5)6)36(7)8)27-23-21-25-29-47(50)51-46(42(17)32-41(16)30-31-48)33-40(15)26-22-20-24-28-44(49)45(19-2)53-55(37(9)10,38(11)12)39(13)14/h18-20,22,25-26,29-32,34-39,42-46,49H,1-2,21,23-24,27-28,33H2,3-17H3/b22-20+,29-25+,31-30+,40-26+,41-32+/t42-,43-,44+,45?,46-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 911.25 g/mol, XLogP of 14.68, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139252215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).