methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate

C42H78O13Si4 — CID 101191263

IUPACmethyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[C@@H]1O[C@H](COC(C)=O)[C@H](OO[Si](C)(C)C(C)(C)C)[C@H](OO[Si](C)(C)C(C)(C)C)[C@H]1OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H78O13Si4/c1-29(43)46-28-33-34(49-53-57(17,18)40(5,6)7)35(50-54-58(19,20)41(8,9)10)36(51-55-59(21,22)42(11,12)13)38(48-33)47-32(37(44)45-14)27-30-23-25-31(26-24-30)52-56(15,16)39(2,3)4/h23-27,33-36,38H,28H2,1-22H3/b32-27-/t33-,34+,35+,36-,38-/m1/s1
InChIKeyZDXHVFGUPFJIQX-YIOANOIESA-N
MW903.42 g/mol
LogP10.86
Rot. Bonds17

About methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate

methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate (PubChem CID 101191263) has the molecular formula C42H78O13Si4 and a molecular weight of 903.42 g/mol. Its IUPAC name is methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
PubChem CID101191263
Molecular FormulaC42H78O13Si4
Molecular Weight903.42 g/mol
Exact Mass902.45
IUPAC Namemethyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[C@@H]1O[C@H](COC(C)=O)[C@H](OO[Si](C)(C)C(C)(C)C)[C@H](OO[Si](C)(C)C(C)(C)C)[C@H]1OO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H78O13Si4/c1-29(43)46-28-33-34(49-53-57(17,18)40(5,6)7)35(50-54-58(19,20)41(8,9)10)36(51-55-59(21,22)42(11,12)13)38(48-33)47-32(37(44)45-14)27-30-23-25-31(26-24-30)52-56(15,16)39(2,3)4/h23-27,33-36,38H,28H2,1-22H3/b32-27-/t33-,34+,35+,36-,38-/m1/s1
InChIKeyZDXHVFGUPFJIQX-YIOANOIESA-N
XLogP10.86
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.42
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 102460744
methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 134872596
ethyl (Z)-3-phenyl-2-[(2S,3R,4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 137395312
methyl (Z)-3-thiophen-2-yl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 66980333
[(3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143243003
methyl 3-(2-chloro-6-fluorophenyl)-2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 77245090
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 86697588
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
ethyl (Z)-3-(3-fluorophenyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 66980239
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate (CID 101191263) is methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[C@@H]1O[C@H](COC(C)=O)[C@H](OO[Si](C)(C)C(C)(C)C)[C@H](OO[Si](C)(C)C(C)(C)C)[C@H]1OO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?
The InChIKey is ZDXHVFGUPFJIQX-YIOANOIESA-N. The full InChI is InChI=1S/C42H78O13Si4/c1-29(43)46-28-33-34(49-53-57(17,18)40(5,6)7)35(50-54-58(19,20)41(8,9)10)36(51-55-59(21,22)42(11,12)13)38(48-33)47-32(37(44)45-14)27-30-23-25-31(26-24-30)52-56(15,16)39(2,3)4/h23-27,33-36,38H,28H2,1-22H3/b32-27-/t33-,34+,35+,36-,38-/m1/s1.
What are the key properties of methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?
methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate has a molecular weight of 903.42 g/mol, XLogP of 10.86, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]peroxy]oxan-2-yl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 101191263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).