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

C50H92O11Si2 — CID 23069836

IUPAC[(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C)CC1OC1C(C)C(CC)O[Si](CC)(CC)CC
InChIInChI=1S/C50H92O11Si2/c1-18-43(61-63(24-7,25-8)26-9)38(12)48-44(56-48)35-49(16,58-40(14)53-19-2)32-27-28-36(10)47-37(11)29-30-45(55-39(13)51)50(17,59-41(15)54-20-3)33-31-42(34-46(52)57-47)60-62(21-4,22-5)23-6/h27-30,32,37-38,40-45,47-48H,18-26,31,33-35H2,1-17H3/b30-29-,32-27+,36-28+
InChIKeyPPJRGSWOAHIOEP-RZXDDJLJSA-N
MW925.45 g/mol
LogP12.01
Rot. Bonds27

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

[(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 23069836) has the molecular formula C50H92O11Si2 and a molecular weight of 925.45 g/mol. Its IUPAC name is [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID23069836
Molecular FormulaC50H92O11Si2
Molecular Weight925.45 g/mol
Exact Mass924.62
IUPAC Name[(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C)CC1OC1C(C)C(CC)O[Si](CC)(CC)CC
InChIInChI=1S/C50H92O11Si2/c1-18-43(61-63(24-7,25-8)26-9)38(12)48-44(56-48)35-49(16,58-40(14)53-19-2)32-27-28-36(10)47-37(11)29-30-45(55-39(13)51)50(17,59-41(15)54-20-3)33-31-42(34-46(52)57-47)60-62(21-4,22-5)23-6/h27-30,32,37-38,40-45,47-48H,18-26,31,33-35H2,1-17H3/b30-29-,32-27+,36-28+
InChIKeyPPJRGSWOAHIOEP-RZXDDJLJSA-N
XLogP12.01
TPSA120.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.45
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-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)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 23069836) is [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)OC(C)(/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C)CC1OC1C(C)C(CC)O[Si](CC)(CC)CC.
What is the InChIKey of [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is PPJRGSWOAHIOEP-RZXDDJLJSA-N. The full InChI is InChI=1S/C50H92O11Si2/c1-18-43(61-63(24-7,25-8)26-9)38(12)48-44(56-48)35-49(16,58-40(14)53-19-2)32-27-28-36(10)47-37(11)29-30-45(55-39(13)51)50(17,59-41(15)54-20-3)33-31-42(34-46(52)57-47)60-62(21-4,22-5)23-6/h27-30,32,37-38,40-45,47-48H,18-26,31,33-35H2,1-17H3/b30-29-,32-27+,36-28+.
What are the key properties of [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 925.45 g/mol, XLogP of 12.01, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-7-(1-ethoxyethoxy)-2-[(2E,4E)-6-(1-ethoxyethoxy)-6-methyl-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 23069836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).