[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C44H78O10Si — CID 140502139

IUPAC[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOCCOC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OCCOCC)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C44H78O10Si/c1-15-37(49-27-25-47-16-2)34(7)42-38(52-42)29-31(4)19-18-20-32(5)41-33(6)21-22-39(51-35(8)45)44(12,50-28-26-48-17-3)24-23-36(30-40(46)53-41)54-55(13,14)43(9,10)11/h18-22,31,33-34,36-39,41-42H,15-17,23-30H2,1-14H3/b19-18+,22-21+,32-20+
InChIKeyVZJSNMDIHGUJQR-KUTYFHNFSA-N
MW795.18 g/mol
LogP9.17
Rot. Bonds21

About [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 140502139) has the molecular formula C44H78O10Si and a molecular weight of 795.18 g/mol. Its IUPAC name is [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID140502139
Molecular FormulaC44H78O10Si
Molecular Weight795.18 g/mol
Exact Mass794.54
IUPAC Name[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOCCOC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OCCOCC)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C44H78O10Si/c1-15-37(49-27-25-47-16-2)34(7)42-38(52-42)29-31(4)19-18-20-32(5)41-33(6)21-22-39(51-35(8)45)44(12,50-28-26-48-17-3)24-23-36(30-40(46)53-41)54-55(13,14)43(9,10)11/h18-22,31,33-34,36-39,41-42H,15-17,23-30H2,1-14H3/b19-18+,22-21+,32-20+
InChIKeyVZJSNMDIHGUJQR-KUTYFHNFSA-N
XLogP9.17
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.18
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 140502139) is [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCOCCOC(CC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(OCCOCC)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is VZJSNMDIHGUJQR-KUTYFHNFSA-N. The full InChI is InChI=1S/C44H78O10Si/c1-15-37(49-27-25-47-16-2)34(7)42-38(52-42)29-31(4)19-18-20-32(5)41-33(6)21-22-39(51-35(8)45)44(12,50-28-26-48-17-3)24-23-36(30-40(46)53-41)54-55(13,14)43(9,10)11/h18-22,31,33-34,36-39,41-42H,15-17,23-30H2,1-14H3/b19-18+,22-21+,32-20+.
What are the key properties of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 795.18 g/mol, XLogP of 9.17, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethoxyethoxy)-2-[(2E,4E)-7-[3-[3-(2-ethoxyethoxy)pentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 140502139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).