methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate

C39H64O7Si2 — CID 69215476

IUPACmethyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
SMILESCC#CCC(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1c1cccc(CCCC(=O)OC)c1OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H64O7Si2/c1-15-16-19-28(2)33(45-47(11,12)38(3,4)5)25-24-30-34(46-48(13,14)39(6,7)8)26-32(40)36(30)31-22-17-20-29(37(31)44-27-42-9)21-18-23-35(41)43-10/h17,20,22,24-25,28,30,33-34,36H,18-19,21,23,26-27H2,1-14H3
InChIKeyLFYHXRULPLPZSC-UHFFFAOYSA-N
MW701.11 g/mol
LogP9.22
Rot. Bonds16

About methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate

methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate (PubChem CID 69215476) has the molecular formula C39H64O7Si2 and a molecular weight of 701.11 g/mol. Its IUPAC name is methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
PubChem CID69215476
Molecular FormulaC39H64O7Si2
Molecular Weight701.11 g/mol
Exact Mass700.42
IUPAC Namemethyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate
SMILESCC#CCC(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1c1cccc(CCCC(=O)OC)c1OCOC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H64O7Si2/c1-15-16-19-28(2)33(45-47(11,12)38(3,4)5)25-24-30-34(46-48(13,14)39(6,7)8)26-32(40)36(30)31-22-17-20-29(37(31)44-27-42-9)21-18-23-35(41)43-10/h17,20,22,24-25,28,30,33-34,36H,18-19,21,23,26-27H2,1-14H3
InChIKeyLFYHXRULPLPZSC-UHFFFAOYSA-N
XLogP9.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.11
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
The IUPAC name of methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate (CID 69215476) is methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate.
What is the SMILES notation for methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
The canonical SMILES for methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate is CC#CCC(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1c1cccc(CCCC(=O)OC)c1OCOC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
The InChIKey is LFYHXRULPLPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O7Si2/c1-15-16-19-28(2)33(45-47(11,12)38(3,4)5)25-24-30-34(46-48(13,14)39(6,7)8)26-32(40)36(30)31-22-17-20-29(37(31)44-27-42-9)21-18-23-35(41)43-10/h17,20,22,24-25,28,30,33-34,36H,18-19,21,23,26-27H2,1-14H3.
What are the key properties of methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate?
methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate has a molecular weight of 701.11 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-5-oxocyclopentyl]-2-(methoxymethoxy)phenyl]butanoate is sourced from PubChem (CID 69215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).