[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C52H98O10Si3 — CID 175882673

IUPAC[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCO[C@H](C)O[C@]1(C)CC[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@H](/C(C)=C/C=C/[C@@](C)(C[C@H]2O[C@@H]2[C@H](C)[C@H](CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)[C@@H](C)/C=C/[C@@H]1OC(C)=O
InChIInChI=1S/C52H98O10Si3/c1-19-45(61-64(24-6,25-7)26-8)41(14)50-46(57-50)38-51(17,62-65(27-9,28-10)29-11)35-30-31-39(12)49-40(13)32-33-47(56-42(15)53)52(18,59-43(16)55-20-2)36-34-44(37-48(54)58-49)60-63(21-3,22-4)23-5/h30-33,35,40-41,43-47,49-50H,19-29,34,36-38H2,1-18H3/b33-32+,35-30+,39-31+/t40-,41+,43-,44+,45-,46+,47-,49+,50+,51-,52+/m0/s1
InChIKeyUXKFOLNPIFCKGO-RTUAQVDQSA-N
MW967.60 g/mol
LogP13.63
Rot. Bonds28

About [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 175882673) has the molecular formula C52H98O10Si3 and a molecular weight of 967.60 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID175882673
Molecular FormulaC52H98O10Si3
Molecular Weight967.60 g/mol
Exact Mass966.65
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCO[C@H](C)O[C@]1(C)CC[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@H](/C(C)=C/C=C/[C@@](C)(C[C@H]2O[C@@H]2[C@H](C)[C@H](CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)[C@@H](C)/C=C/[C@@H]1OC(C)=O
InChIInChI=1S/C52H98O10Si3/c1-19-45(61-64(24-6,25-7)26-8)41(14)50-46(57-50)38-51(17,62-65(27-9,28-10)29-11)35-30-31-39(12)49-40(13)32-33-47(56-42(15)53)52(18,59-43(16)55-20-2)36-34-44(37-48(54)58-49)60-63(21-3,22-4)23-5/h30-33,35,40-41,43-47,49-50H,19-29,34,36-38H2,1-18H3/b33-32+,35-30+,39-31+/t40-,41+,43-,44+,45-,46+,47-,49+,50+,51-,52+/m0/s1
InChIKeyUXKFOLNPIFCKGO-RTUAQVDQSA-N
XLogP13.63
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.60
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 175882673) is [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CCO[C@H](C)O[C@]1(C)CC[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@H](/C(C)=C/C=C/[C@@](C)(C[C@H]2O[C@@H]2[C@H](C)[C@H](CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)[C@@H](C)/C=C/[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is UXKFOLNPIFCKGO-RTUAQVDQSA-N. The full InChI is InChI=1S/C52H98O10Si3/c1-19-45(61-64(24-6,25-7)26-8)41(14)50-46(57-50)38-51(17,62-65(27-9,28-10)29-11)35-30-31-39(12)49-40(13)32-33-47(56-42(15)53)52(18,59-43(16)55-20-2)36-34-44(37-48(54)58-49)60-63(21-3,22-4)23-5/h30-33,35,40-41,43-47,49-50H,19-29,34,36-38H2,1-18H3/b33-32+,35-30+,39-31+/t40-,41+,43-,44+,45-,46+,47-,49+,50+,51-,52+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 967.60 g/mol, XLogP of 13.63, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 175882673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).