[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate

C35H56O6Si — CID 15953637

IUPAC[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
SMILESC#CC[C@@H](C)[C@@H](OC(=O)[C@H](C)/C=C/C=C)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1
InChIInChI=1S/C35H56O6Si/c1-11-17-21-27(8)34(36)38-32(26(7)20-12-2)33(41-42(14-4,15-5)16-6)31-25-24-28(37-31)22-18-19-23-30-29(13-3)39-35(9,10)40-30/h2,11,13,17,19,21,23,26-33H,1,3,14-16,18,20,22,24-25H2,4-10H3/b21-17+,23-19+/t26-,27-,28+,29-,30-,31+,32-,33-/m1/s1
InChIKeyORLBZKPOVVSPTB-XRJYFPOESA-N
MW600.91 g/mol
LogP7.92
Rot. Bonds18

About [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate

[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate (PubChem CID 15953637) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate.

Molecular Properties

Compound Name[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
PubChem CID15953637
Molecular FormulaC35H56O6Si
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate
SMILESC#CC[C@@H](C)[C@@H](OC(=O)[C@H](C)/C=C/C=C)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1
InChIInChI=1S/C35H56O6Si/c1-11-17-21-27(8)34(36)38-32(26(7)20-12-2)33(41-42(14-4,15-5)16-6)31-25-24-28(37-31)22-18-19-23-30-29(13-3)39-35(9,10)40-30/h2,11,13,17,19,21,23,26-33H,1,3,14-16,18,20,22,24-25H2,4-10H3/b21-17+,23-19+/t26-,27-,28+,29-,30-,31+,32-,33-/m1/s1
InChIKeyORLBZKPOVVSPTB-XRJYFPOESA-N
XLogP7.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
CID 15953632
(1S,4E,6R,10R,11E,13E,15R,18R,19R,20S)-18-[(2R)-4-iodopent-4-en-2-yl]-8,8,15-trimethyl-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15953678
(1S,4E,6R,10R,11E,13E,15S,18R,19R,20S)-8,8,15-trimethyl-18-[(2R)-pent-4-yn-2-yl]-19-triethylsilyloxy-7,9,17,23-tetraoxatricyclo[18.2.1.06,10]tricosa-4,11,13-trien-16-one
CID 15984616
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2S,3E)-2-methylhexa-3,5-dienoate
CID 102157943
(1R,2E,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 58714754
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026967
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 72493511
(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 91373281
(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 91538996
(9E)-13-[but-3-en-2-yl-di(propan-2-yl)silyl]oxy-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 140520595
methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
CID 10556801
[(E,2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,5S)-5-[(1R,2R,3R)-2-(2,2-dimethylpropanoyloxy)-1-(methoxymethoxy)-3-methyl-5-trimethylsilylpent-4-ynyl]oxolan-2-yl]hept-4-enyl] 2,2-dimethylpropanoate
CID 11556925

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate?
The IUPAC name of [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate (CID 15953637) is [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate.
What is the SMILES notation for [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate?
The canonical SMILES for [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate is C#CC[C@@H](C)[C@@H](OC(=O)[C@H](C)/C=C/C=C)[C@H](O[Si](CC)(CC)CC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2C=C)O1.
What is the InChIKey of [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate?
The InChIKey is ORLBZKPOVVSPTB-XRJYFPOESA-N. The full InChI is InChI=1S/C35H56O6Si/c1-11-17-21-27(8)34(36)38-32(26(7)20-12-2)33(41-42(14-4,15-5)16-6)31-25-24-28(37-31)22-18-19-23-30-29(13-3)39-35(9,10)40-30/h2,11,13,17,19,21,23,26-33H,1,3,14-16,18,20,22,24-25H2,4-10H3/b21-17+,23-19+/t26-,27-,28+,29-,30-,31+,32-,33-/m1/s1.
What are the key properties of [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate?
[(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate has a molecular weight of 600.91 g/mol, XLogP of 7.92, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-yl] (2R,3E)-2-methylhexa-3,5-dienoate is sourced from PubChem (CID 15953637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).