tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate

C45H84O9Si3 — CID 11343447

IUPACtert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate
SMILESCC[Si](CC)(CC)O[C@@H](/C=C/C(C)=C/C/C=C(\C)CC[C@@H](O[Si](C)(C)C)[C@H](C)C(=O)CC(=O)OC(C)(C)C)[C@@H](C)[C@@H](/C=C/COC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C45H84O9Si3/c1-18-56(19-2,20-3)53-40(28-25-33-50-44(48)49-14)38(10)42(54-57(21-4,22-5)23-6)32-30-36(8)27-24-26-35(7)29-31-41(52-55(15,16)17)37(9)39(46)34-43(47)51-45(11,12)13/h25-28,30,32,37-38,40-42H,18-24,29,31,33-34H2,1-17H3/b28-25+,32-30+,35-26+,36-27+/t37-,38+,40-,41-,42+/m1/s1
InChIKeyRLCMIOWEZPCVKB-DIUVCICVSA-N
MW853.42 g/mol
LogP12.52
Rot. Bonds28

About tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate

tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate (PubChem CID 11343447) has the molecular formula C45H84O9Si3 and a molecular weight of 853.42 g/mol. Its IUPAC name is tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate.

Molecular Properties

Compound Nametert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate
PubChem CID11343447
Molecular FormulaC45H84O9Si3
Molecular Weight853.42 g/mol
Exact Mass852.54
IUPAC Nametert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate
SMILESCC[Si](CC)(CC)O[C@@H](/C=C/C(C)=C/C/C=C(\C)CC[C@@H](O[Si](C)(C)C)[C@H](C)C(=O)CC(=O)OC(C)(C)C)[C@@H](C)[C@@H](/C=C/COC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C45H84O9Si3/c1-18-56(19-2,20-3)53-40(28-25-33-50-44(48)49-14)38(10)42(54-57(21-4,22-5)23-6)32-30-36(8)27-24-26-35(7)29-31-41(52-55(15,16)17)37(9)39(46)34-43(47)51-45(11,12)13/h25-28,30,32,37-38,40-42H,18-24,29,31,33-34H2,1-17H3/b28-25+,32-30+,35-26+,36-27+/t37-,38+,40-,41-,42+/m1/s1
InChIKeyRLCMIOWEZPCVKB-DIUVCICVSA-N
XLogP12.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.42
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate with MolForge

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Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
[(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-yl] (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoate
CID 44254189
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
3-methylbut-2-enyl (5R)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
CID 56649929
prop-2-enyl (5S)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxo-5-tri(propan-2-yl)silyloxyhexanoate
CID 56649932
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate?
The IUPAC name of tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate (CID 11343447) is tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate.
What is the SMILES notation for tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate?
The canonical SMILES for tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate is CC[Si](CC)(CC)O[C@@H](/C=C/C(C)=C/C/C=C(\C)CC[C@@H](O[Si](C)(C)C)[C@H](C)C(=O)CC(=O)OC(C)(C)C)[C@@H](C)[C@@H](/C=C/COC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate?
The InChIKey is RLCMIOWEZPCVKB-DIUVCICVSA-N. The full InChI is InChI=1S/C45H84O9Si3/c1-18-56(19-2,20-3)53-40(28-25-33-50-44(48)49-14)38(10)42(54-57(21-4,22-5)23-6)32-30-36(8)27-24-26-35(7)29-31-41(52-55(15,16)17)37(9)39(46)34-43(47)51-45(11,12)13/h25-28,30,32,37-38,40-42H,18-24,29,31,33-34H2,1-17H3/b28-25+,32-30+,35-26+,36-27+/t37-,38+,40-,41-,42+/m1/s1.
What are the key properties of tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate?
tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate has a molecular weight of 853.42 g/mol, XLogP of 12.52, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate is sourced from PubChem (CID 11343447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).