[(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate

C48H95IO7Si4 — CID 42631448

IUPAC[(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
SMILESC=CCC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)C(=O)C[C@H](C[C@@](C)(O[Si](CC)(CC)CC)/C(C)=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H95IO7Si4/c1-21-31-32-33-38(11)46(51)52-41(14)34-39(12)44(54-58(22-2,23-3)24-4)45(55-59(25-5,26-6)27-7)43(50)35-42(53-57(19,20)47(15,16)17)36-48(18,40(13)37-49)56-60(28-8,29-9)30-10/h21,33,37,39,41-42,44-45H,1,22-32,34-36H2,2-20H3/b38-33+,40-37+/t39-,41+,42-,44+,45+,48-/m1/s1
InChIKeyKZHRQBARIKRAJU-DMFUCOGHSA-N
MW1023.53 g/mol
LogP15.50
Rot. Bonds32

About [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate

[(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate (PubChem CID 42631448) has the molecular formula C48H95IO7Si4 and a molecular weight of 1023.53 g/mol. Its IUPAC name is [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate.

Molecular Properties

Compound Name[(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
PubChem CID42631448
Molecular FormulaC48H95IO7Si4
Molecular Weight1023.53 g/mol
Exact Mass1022.52
IUPAC Name[(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate
SMILESC=CCC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)C(=O)C[C@H](C[C@@](C)(O[Si](CC)(CC)CC)/C(C)=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H95IO7Si4/c1-21-31-32-33-38(11)46(51)52-41(14)34-39(12)44(54-58(22-2,23-3)24-4)45(55-59(25-5,26-6)27-7)43(50)35-42(53-57(19,20)47(15,16)17)36-48(18,40(13)37-49)56-60(28-8,29-9)30-10/h21,33,37,39,41-42,44-45H,1,22-32,34-36H2,2-20H3/b38-33+,40-37+/t39-,41+,42-,44+,45+,48-/m1/s1
InChIKeyKZHRQBARIKRAJU-DMFUCOGHSA-N
XLogP15.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.53
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate with MolForge

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Related Compounds

methyl (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 102399782
(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11159215
[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11216859
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 11263235
(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
[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate
CID 71723183
(1R,3E,7S,9S,10E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10-dien-12-yne-5,17-dione
CID 71723184
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185

Frequently Asked Questions

What is the IUPAC name of [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
The IUPAC name of [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate (CID 42631448) is [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate.
What is the SMILES notation for [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
The canonical SMILES for [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate is C=CCC/C=C(\C)C(=O)O[C@@H](C)C[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)C(=O)C[C@H](C[C@@](C)(O[Si](CC)(CC)CC)/C(C)=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
The InChIKey is KZHRQBARIKRAJU-DMFUCOGHSA-N. The full InChI is InChI=1S/C48H95IO7Si4/c1-21-31-32-33-38(11)46(51)52-41(14)34-39(12)44(54-58(22-2,23-3)24-4)45(55-59(25-5,26-6)27-7)43(50)35-42(53-57(19,20)47(15,16)17)36-48(18,40(13)37-49)56-60(28-8,29-9)30-10/h21,33,37,39,41-42,44-45H,1,22-32,34-36H2,2-20H3/b38-33+,40-37+/t39-,41+,42-,44+,45+,48-/m1/s1.
What are the key properties of [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate?
[(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate has a molecular weight of 1023.53 g/mol, XLogP of 15.50, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,4R,5S,6R,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-13-iodo-4,11,12-trimethyl-7-oxo-5,6,11-tris(triethylsilyloxy)tridec-12-en-2-yl] (2E)-2-methylhepta-2,6-dienoate is sourced from PubChem (CID 42631448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).