2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate

C46H70O16Si — CID 58675293

IUPAC2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate
SMILESCOCCOC(=O)CCCCCO[Si](C)(OCCCCCC(=O)CCOOc1ccc(C(=O)C(C)(C)O)cc1)OCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C46H70O16Si/c1-45(2,52)43(50)36-19-23-39(24-20-36)55-34-35-57-42(49)18-12-9-15-30-61-63(6,60-29-14-8-11-17-41(48)56-33-32-54-5)59-28-13-7-10-16-38(47)27-31-58-62-40-25-21-37(22-26-40)44(51)46(3,4)53/h19-26,52-53H,7-18,27-35H2,1-6H3
InChIKeyGSMPVJXFCBDHEE-UHFFFAOYSA-N
MW907.14 g/mol
LogP6.97
Rot. Bonds37

About 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate

2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate (PubChem CID 58675293) has the molecular formula C46H70O16Si and a molecular weight of 907.14 g/mol. Its IUPAC name is 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate.

Molecular Properties

Compound Name2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate
PubChem CID58675293
Molecular FormulaC46H70O16Si
Molecular Weight907.14 g/mol
Exact Mass906.44
IUPAC Name2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate
SMILESCOCCOC(=O)CCCCCO[Si](C)(OCCCCCC(=O)CCOOc1ccc(C(=O)C(C)(C)O)cc1)OCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C46H70O16Si/c1-45(2,52)43(50)36-19-23-39(24-20-36)55-34-35-57-42(49)18-12-9-15-30-61-63(6,60-29-14-8-11-17-41(48)56-33-32-54-5)59-28-13-7-10-16-38(47)27-31-58-62-40-25-21-37(22-26-40)44(51)46(3,4)53/h19-26,52-53H,7-18,27-35H2,1-6H3
InChIKeyGSMPVJXFCBDHEE-UHFFFAOYSA-N
XLogP6.97
TPSA208.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.14
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate with MolForge

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Related Compounds

2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 3-[2-[2-[2-[2-[2-[2-[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]sulfanylethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethylsulfanyl]propanoate
CID 146633198
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
2-prop-2-enoyloxyethyl 6-[3-[2-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 59260405
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;3-(3-methoxypropoxy)propyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 159021993
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 152542710
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate?
The IUPAC name of 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate (CID 58675293) is 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate.
What is the SMILES notation for 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate?
The canonical SMILES for 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate is COCCOC(=O)CCCCCO[Si](C)(OCCCCCC(=O)CCOOc1ccc(C(=O)C(C)(C)O)cc1)OCCCCCC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate?
The InChIKey is GSMPVJXFCBDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O16Si/c1-45(2,52)43(50)36-19-23-39(24-20-36)55-34-35-57-42(49)18-12-9-15-30-61-63(6,60-29-14-8-11-17-41(48)56-33-32-54-5)59-28-13-7-10-16-38(47)27-31-58-62-40-25-21-37(22-26-40)44(51)46(3,4)53/h19-26,52-53H,7-18,27-35H2,1-6H3.
What are the key properties of 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate?
2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate has a molecular weight of 907.14 g/mol, XLogP of 6.97, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-[[6-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-6-oxohexoxy]-[8-[4-(2-hydroxy-2-methylpropanoyl)phenyl]peroxy-6-oxooctoxy]-methylsilyl]oxyhexanoate is sourced from PubChem (CID 58675293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).