triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane

C50H95IO8Si3 — CID 177463774

IUPACtriethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane
SMILESCC[Si](CC)(CC)OCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](CC)(CC)CC)C[C@@]5(C)O[C@@H](CC/C=C(/C)I)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C50H95IO8Si3/c1-15-60(16-2,17-3)52-33-25-28-44-49(13,59-62(21-7,22-8)23-9)32-30-41-40(53-44)29-31-48(12)46(54-41)35-42-47(57-48)43(58-61(18-4,19-5)20-6)36-50(14)45(55-42)34-37(10)39(56-50)27-24-26-38(11)51/h26,37,39-47H,15-25,27-36H2,1-14H3/b38-26-/t37-,39-,40-,41+,42+,43-,44+,45-,46-,47+,48+,49+,50+/m0/s1
InChIKeyKCNBOXVRQYVWAX-FCDBPRLDSA-N
MW1035.46 g/mol
LogP14.06
Rot. Bonds21

About triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane

triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane (PubChem CID 177463774) has the molecular formula C50H95IO8Si3 and a molecular weight of 1035.46 g/mol. Its IUPAC name is triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane.

Molecular Properties

Compound Nametriethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane
PubChem CID177463774
Molecular FormulaC50H95IO8Si3
Molecular Weight1035.46 g/mol
Exact Mass1034.54
IUPAC Nametriethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane
SMILESCC[Si](CC)(CC)OCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](CC)(CC)CC)C[C@@]5(C)O[C@@H](CC/C=C(/C)I)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O[Si](CC)(CC)CC
InChIInChI=1S/C50H95IO8Si3/c1-15-60(16-2,17-3)52-33-25-28-44-49(13,59-62(21-7,22-8)23-9)32-30-41-40(53-44)29-31-48(12)46(54-41)35-42-47(57-48)43(58-61(18-4,19-5)20-6)36-50(14)45(55-42)34-37(10)39(56-50)27-24-26-38(11)51/h26,37,39-47H,15-25,27-36H2,1-14H3/b38-26-/t37-,39-,40-,41+,42+,43-,44+,45-,46-,47+,48+,49+,50+/m0/s1
InChIKeyKCNBOXVRQYVWAX-FCDBPRLDSA-N
XLogP14.06
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.46
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane with MolForge

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Related Compounds

tert-butyl-[(2E,4Z)-7-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-20-[(3E)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl]-3,4-dimethylhepta-2,4-dienoxy]-diphenylsilane
CID 177488994
[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
CID 53235803
tert-butyl-[3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-6-[tert-butyl(dimethyl)silyl]oxy-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propoxy]-dimethylsilane
CID 100923567
20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-methoxy-4,5-dimethylocta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
CID 87982610
(2E,4E)-7-(20-ethyl-12,21-dihydroxy-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-8-yl)-3,4-dimethyl-1-phenylhepta-2,4-dien-1-one
CID 143020915
(8S,10R,13S,15R,18S,20R,21R)-20-[(3Z)-hexa-3,5-dienyl]-8-[(3E,5E)-7-hydroxy-4,5-dimethylhepta-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol;methane
CID 160865584
(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
CID 143020905
[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-7-[(3Z)-hexa-3,5-dienyl]-15-(methoxymethoxy)-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl]oxy-trimethylsilane
CID 101254346
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-hexa-3,5-dienyl-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
CID 72804719
(1S,3R,6R,7R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-6,12-dimethyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
CID 10795740
[(1S,3R,6S,7R,9S,12R,14S,17S,19R)-6-(methoxymethoxy)-7-[3-(methoxymethoxy)propyl]-6,12-dimethyl-15-(phenylmethoxymethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methanol
CID 11017661

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane?
The IUPAC name of triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane (CID 177463774) is triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane.
What is the SMILES notation for triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane?
The canonical SMILES for triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane is CC[Si](CC)(CC)OCCC[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](CC)(CC)CC)C[C@@]5(C)O[C@@H](CC/C=C(/C)I)[C@@H](C)C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O[Si](CC)(CC)CC.
What is the InChIKey of triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane?
The InChIKey is KCNBOXVRQYVWAX-FCDBPRLDSA-N. The full InChI is InChI=1S/C50H95IO8Si3/c1-15-60(16-2,17-3)52-33-25-28-44-49(13,59-62(21-7,22-8)23-9)32-30-41-40(53-44)29-31-48(12)46(54-41)35-42-47(57-48)43(58-61(18-4,19-5)20-6)36-50(14)45(55-42)34-37(10)39(56-50)27-24-26-38(11)51/h26,37,39-47H,15-25,27-36H2,1-14H3/b38-26-/t37-,39-,40-,41+,42+,43-,44+,45-,46-,47+,48+,49+,50+/m0/s1.
What are the key properties of triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane?
triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane has a molecular weight of 1035.46 g/mol, XLogP of 14.06, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[(1S,3R,5S,7S,8S,10R,12S,13R,15R,18S,20R,21R,24R)-8-[(Z)-4-iodopent-3-enyl]-7,10,15,21-tetramethyl-12,21-bis(triethylsilyloxy)-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-20-yl]propoxy]silane is sourced from PubChem (CID 177463774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).