[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 23069857

IUPAC[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C(C)/C=C\C1OC(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+
InChIKeyUXKFOLNPIFCKGO-SHWAAJQWSA-N
MW967.60 g/mol
LogP13.63
Rot. Bonds28

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

[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 23069857) has the molecular formula C52H98O10Si3 and a molecular weight of 967.60 g/mol. Its IUPAC name is [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 CID23069857
Molecular FormulaC52H98O10Si3
Molecular Weight967.60 g/mol
Exact Mass966.65
IUPAC Name[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C(C)/C=C\C1OC(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+
InChIKeyUXKFOLNPIFCKGO-SHWAAJQWSA-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 [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 23069857) is [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 CCOC(C)OC1(C)CCC(O[Si](CC)(CC)CC)CC(=O)OC(/C(C)=C/C=C/C(C)(CC2OC2C(C)C(CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)C(C)/C=C\C1OC(C)=O.
What is the InChIKey of [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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-SHWAAJQWSA-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+.
What are the key properties of [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 [(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(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 23069857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).