(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

C33H52O6Si — CID 15984616

IUPAC(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
SMILESC#CC[C@@H](C)[C@H]1OC(=O)[C@@H](C)/C=C/C=C/[C@H]2OC(C)(C)O[C@@H]2/C=C/CC[C@H]2CC[C@H](O2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C33H52O6Si/c1-9-17-24(5)30-31(39-40(10-2,11-3)12-4)29-23-22-26(35-29)19-14-16-21-28-27(37-33(7,8)38-28)20-15-13-18-25(6)32(34)36-30/h1,13,15-16,18,20-21,24-31H,10-12,14,17,19,22-23H2,2-8H3/b18-13+,20-15+,21-16+/t24-,25+,26+,27-,28-,29+,30-,31-/m1/s1
InChIKeyZDCGZUAACZHIHQ-BQXONRLDSA-N
MW572.86 g/mol
LogP7.11
Rot. Bonds7

About (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

(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 (PubChem CID 15984616) has the molecular formula C33H52O6Si and a molecular weight of 572.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15984616
Molecular FormulaC33H52O6Si
Molecular Weight572.86 g/mol
Exact Mass572.35
IUPAC Name(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
SMILESC#CC[C@@H](C)[C@H]1OC(=O)[C@@H](C)/C=C/C=C/[C@H]2OC(C)(C)O[C@@H]2/C=C/CC[C@H]2CC[C@H](O2)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C33H52O6Si/c1-9-17-24(5)30-31(39-40(10-2,11-3)12-4)29-23-22-26(35-29)19-14-16-21-28-27(37-33(7,8)38-28)20-15-13-18-25(6)32(34)36-30/h1,13,15-16,18,20-21,24-31H,10-12,14,17,19,22-23H2,2-8H3/b18-13+,20-15+,21-16+/t24-,25+,26+,27-,28-,29+,30-,31-/m1/s1
InChIKeyZDCGZUAACZHIHQ-BQXONRLDSA-N
XLogP7.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 57.11
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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
[(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
(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
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CC[C@@H](C)[C@H]1OC(=O)[C@@H](C)/C=C/C=C/[C@H]2OC(C)(C)O[C@@H]2/C=C/CC[C@H]2CC[C@H](O2)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (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?
The InChIKey is ZDCGZUAACZHIHQ-BQXONRLDSA-N. The full InChI is InChI=1S/C33H52O6Si/c1-9-17-24(5)30-31(39-40(10-2,11-3)12-4)29-23-22-26(35-29)19-14-16-21-28-27(37-33(7,8)38-28)20-15-13-18-25(6)32(34)36-30/h1,13,15-16,18,20-21,24-31H,10-12,14,17,19,22-23H2,2-8H3/b18-13+,20-15+,21-16+/t24-,25+,26+,27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.86 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15984616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).