prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate

C57H104O13Si3 — CID 11378222

IUPACprop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate
SMILESC=CCOC(=O)OC[C@@H]([C@@H]1O[C@](O)([C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC=C)CC[C@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C
InChIInChI=1S/C57H104O13Si3/c1-27-30-38(5)49-56(19,67-49)50(70-73(25,26)55(16,17)18)43(36-65-52(60)64-34-29-3)46-37(4)31-32-57(61,66-46)40(7)35-39(6)45(68-71(21,22)53(10,11)12)41(8)44(58)42(9)47(62-20)48(51(59)63-33-28-2)69-72(23,24)54(13,14)15/h27-30,35,37-38,40-43,45-50,61H,2-3,31-34,36H2,1,4-26H3/b30-27-,39-35+/t37-,38+,40+,41+,42-,43+,45+,46-,47+,48-,49-,50+,56-,57+/m1/s1
InChIKeyOEMPIFOTUMMMGR-PPMQQMLOSA-N
MW1081.70 g/mol
LogP13.15
Rot. Bonds27

About prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate

prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate (PubChem CID 11378222) has the molecular formula C57H104O13Si3 and a molecular weight of 1081.70 g/mol. Its IUPAC name is prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate
PubChem CID11378222
Molecular FormulaC57H104O13Si3
Molecular Weight1081.70 g/mol
Exact Mass1080.68
IUPAC Nameprop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate
SMILESC=CCOC(=O)OC[C@@H]([C@@H]1O[C@](O)([C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC=C)CC[C@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C
InChIInChI=1S/C57H104O13Si3/c1-27-30-38(5)49-56(19,67-49)50(70-73(25,26)55(16,17)18)43(36-65-52(60)64-34-29-3)46-37(4)31-32-57(61,66-46)40(7)35-39(6)45(68-71(21,22)53(10,11)12)41(8)44(58)42(9)47(62-20)48(51(59)63-33-28-2)69-72(23,24)54(13,14)15/h27-30,35,37-38,40-43,45-50,61H,2-3,31-34,36H2,1,4-26H3/b30-27-,39-35+/t37-,38+,40+,41+,42-,43+,45+,46-,47+,48-,49-,50+,56-,57+/m1/s1
InChIKeyOEMPIFOTUMMMGR-PPMQQMLOSA-N
XLogP13.15
TPSA157.81 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.70
LogP ≤ 513.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate?
The IUPAC name of prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate (CID 11378222) is prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate.
What is the SMILES notation for prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate?
The canonical SMILES for prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate is C=CCOC(=O)OC[C@@H]([C@@H]1O[C@](O)([C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC=C)CC[C@H]1C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C.
What is the InChIKey of prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate?
The InChIKey is OEMPIFOTUMMMGR-PPMQQMLOSA-N. The full InChI is InChI=1S/C57H104O13Si3/c1-27-30-38(5)49-56(19,67-49)50(70-73(25,26)55(16,17)18)43(36-65-52(60)64-34-29-3)46-37(4)31-32-57(61,66-46)40(7)35-39(6)45(68-71(21,22)53(10,11)12)41(8)44(58)42(9)47(62-20)48(51(59)63-33-28-2)69-72(23,24)54(13,14)15/h27-30,35,37-38,40-43,45-50,61H,2-3,31-34,36H2,1,4-26H3/b30-27-,39-35+/t37-,38+,40+,41+,42-,43+,45+,46-,47+,48-,49-,50+,56-,57+/m1/s1.
What are the key properties of prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate?
prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate has a molecular weight of 1081.70 g/mol, XLogP of 13.15, 27 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(2S,5R,6R)-6-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-3-prop-2-enoxycarbonyloxypropan-2-yl]-2-hydroxy-5-methyloxan-2-yl]-3-methoxy-4,6,8-trimethyl-5-oxoundec-8-enoate is sourced from PubChem (CID 11378222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).