[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate

C55H102O7Si4 — CID 11700830

About [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate

[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate (PubChem CID 11700830) has the molecular formula C55H102O7Si4 and a molecular weight of 987.76 g/mol. Its IUPAC name is [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate.

Molecular Properties

• Compound Name: [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
• PubChem CID: 11700830
• Molecular Formula: C55H102O7Si4
• Molecular Weight: 987.76 g/mol
• Exact Mass: 986.67
• IUPAC Name: [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate
• SMILES: C#CC[C@@H](C)[C@H](OC(=O)/C=C(C)/C=C/CC(=C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C(=C)[C@H](O[Si](CC)(CC)CC)[C@H](CC=C)O[Si](CC)(CC)CC)[C@@H]1O[C@H]1[C@@H](C)CCC
• InChI: InChI=1S/C55H102O7Si4/c1-21-37-44(17)50(55-51(58-55)45(18)38-22-2)57-49(56)42-43(16)40-36-41-46(19)52(60-64(27-7,28-8)29-9)54(62-66(33-13,34-14)35-15)47(20)53(61-65(30-10,31-11)32-12)48(39-23-3)59-63(24-4,25-5)26-6/h1,23,36,40,42,44-45,48,50-55H,3,19-20,22,24-35,37-39,41H2,2,4-18H3/b40-36+,43-42+/t44-,45+,48+,50+,51+,52-,53+,54-,55+/m1/s1
• InChIKey: DGBMRTDKZDSOKC-NMGOKBRVSA-N
• XLogP: 15.90
• TPSA: 75.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.76
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate?

The IUPAC name of [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate (CID 11700830) is [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate.

What is the SMILES notation for [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate?

The canonical SMILES for [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate is C#CC[C@@H](C)[C@H](OC(=O)/C=C(C)/C=C/CC(=C)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)C(=C)[C@H](O[Si](CC)(CC)CC)[C@H](CC=C)O[Si](CC)(CC)CC)[C@@H]1O[C@H]1[C@@H](C)CCC.

What is the InChIKey of [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate?

The InChIKey is DGBMRTDKZDSOKC-NMGOKBRVSA-N. The full InChI is InChI=1S/C55H102O7Si4/c1-21-37-44(17)50(55-51(58-55)45(18)38-22-2)57-49(56)42-43(16)40-36-41-46(19)52(60-64(27-7,28-8)29-9)54(62-66(33-13,34-14)35-15)47(20)53(61-65(30-10,31-11)32-12)48(39-23-3)59-63(24-4,25-5)26-6/h1,23,36,40,42,44-45,48,50-55H,3,19-20,22,24-35,37-39,41H2,2,4-18H3/b40-36+,43-42+/t44-,45+,48+,50+,51+,52-,53+,54-,55+/m1/s1.

What are the key properties of [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate?

[(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate has a molecular weight of 987.76 g/mol, XLogP of 15.90, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-methyl-1-[(2R,3S)-3-[(2S)-pentan-2-yl]oxiran-2-yl]pent-4-ynyl] (2E,4E,8R,9R,11S,12S)-3-methyl-7,10-dimethylidene-8,9,11,12-tetrakis(triethylsilyloxy)pentadeca-2,4,14-trienoate is sourced from PubChem (CID 11700830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).