[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C38H66O6Si — CID 58619135

IUPAC[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C38H66O6Si/c1-15-26(3)29(6)36-32(42-36)23-25(2)17-16-18-27(4)35-28(5)19-20-33(41-30(7)39)38(11,12)22-21-31(24-34(40)43-35)44-45(13,14)37(8,9)10/h16-20,25-26,28-29,31-33,35-36H,15,21-24H2,1-14H3/b17-16+,20-19+,27-18+
InChIKeyXHLJYTKEGWMFJO-UBDDYVSRSA-N
MW647.03 g/mol
LogP9.60
Rot. Bonds11

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

[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 58619135) has the molecular formula C38H66O6Si and a molecular weight of 647.03 g/mol. Its IUPAC name is [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID58619135
Molecular FormulaC38H66O6Si
Molecular Weight647.03 g/mol
Exact Mass646.46
IUPAC Name[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C38H66O6Si/c1-15-26(3)29(6)36-32(42-36)23-25(2)17-16-18-27(4)35-28(5)19-20-33(41-30(7)39)38(11,12)22-21-31(24-34(40)43-35)44-45(13,14)37(8,9)10/h16-20,25-26,28-29,31-33,35-36H,15,21-24H2,1-14H3/b17-16+,20-19+,27-18+
InChIKeyXHLJYTKEGWMFJO-UBDDYVSRSA-N
XLogP9.60
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.03
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-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-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 58619135) is [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(C)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is XHLJYTKEGWMFJO-UBDDYVSRSA-N. The full InChI is InChI=1S/C38H66O6Si/c1-15-26(3)29(6)36-32(42-36)23-25(2)17-16-18-27(4)35-28(5)19-20-33(41-30(7)39)38(11,12)22-21-31(24-34(40)43-35)44-45(13,14)37(8,9)10/h16-20,25-26,28-29,31-33,35-36H,15,21-24H2,1-14H3/b17-16+,20-19+,27-18+.
What are the key properties of [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 647.03 g/mol, XLogP of 9.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,7-trimethyl-2-[(2E,4E)-6-methyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58619135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).