tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

C74H128O16Si2 — CID 162224755

IUPACtert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.C=C[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C36H62O8Si.C20H30O6.C18H36O2Si/c1-13-29(44-45(11,12)35(7,8)9)26(5)34-30(42-34)21-23(2)15-14-16-24(3)33-25(4)17-18-31(41-27(6)37)36(10,40)20-19-28(38)22-32(39)43-33;1-6-7-13(2)19-14(3)8-9-17(25-15(4)21)20(5,24)11-10-16(22)12-18(23)26-19;1-10-13(3)12-16-17(19-16)14(4)15(11-2)20-21(8,9)18(5,6)7/h14-18,23,25-26,28-31,33-34,38,40H,13,19-22H2,1-12H3;6-9,14,16-17,19,22,24H,1,10-12H2,2-5H3;10,13-17H,1,11-12H2,2-9H3/b15-14+,18-17+,24-16+;9-8+,13-7+;/t23-,25+,26-,28-,29-,30-,31+,33-,34-,36-;14-,16+,17-,19+,20+;13-,14-,15-,16-,17-/m101/s1
InChIKeyZUPHXCUSLYANQI-UHTMGWOHSA-N
MW1329.99 g/mol
LogP14.90
Rot. Bonds22

About tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate

tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 162224755) has the molecular formula C74H128O16Si2 and a molecular weight of 1329.99 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID162224755
Molecular FormulaC74H128O16Si2
Molecular Weight1329.99 g/mol
Exact Mass1328.87
IUPAC Nametert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.C=C[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C36H62O8Si.C20H30O6.C18H36O2Si/c1-13-29(44-45(11,12)35(7,8)9)26(5)34-30(42-34)21-23(2)15-14-16-24(3)33-25(4)17-18-31(41-27(6)37)36(10,40)20-19-28(38)22-32(39)43-33;1-6-7-13(2)19-14(3)8-9-17(25-15(4)21)20(5,24)11-10-16(22)12-18(23)26-19;1-10-13(3)12-16-17(19-16)14(4)15(11-2)20-21(8,9)18(5,6)7/h14-18,23,25-26,28-31,33-34,38,40H,13,19-22H2,1-12H3;6-9,14,16-17,19,22,24H,1,10-12H2,2-5H3;10,13-17H,1,11-12H2,2-9H3/b15-14+,18-17+,24-16+;9-8+,13-7+;/t23-,25+,26-,28-,29-,30-,31+,33-,34-,36-;14-,16+,17-,19+,20+;13-,14-,15-,16-,17-/m101/s1
InChIKeyZUPHXCUSLYANQI-UHTMGWOHSA-N
XLogP14.90
TPSA229.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms92
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.99
LogP ≤ 514.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 162224755) is tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.C=C[C@@H](C)C[C@H]1O[C@@H]1[C@H](C)[C@@H](CC)O[Si](C)(C)C(C)(C)C.CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ZUPHXCUSLYANQI-UHTMGWOHSA-N. The full InChI is InChI=1S/C36H62O8Si.C20H30O6.C18H36O2Si/c1-13-29(44-45(11,12)35(7,8)9)26(5)34-30(42-34)21-23(2)15-14-16-24(3)33-25(4)17-18-31(41-27(6)37)36(10,40)20-19-28(38)22-32(39)43-33;1-6-7-13(2)19-14(3)8-9-17(25-15(4)21)20(5,24)11-10-16(22)12-18(23)26-19;1-10-13(3)12-16-17(19-16)14(4)15(11-2)20-21(8,9)18(5,6)7/h14-18,23,25-26,28-31,33-34,38,40H,13,19-22H2,1-12H3;6-9,14,16-17,19,22,24H,1,10-12H2,2-5H3;10,13-17H,1,11-12H2,2-9H3/b15-14+,18-17+,24-16+;9-8+,13-7+;/t23-,25+,26-,28-,29-,30-,31+,33-,34-,36-;14-,16+,17-,19+,20+;13-,14-,15-,16-,17-/m101/s1.
What are the key properties of tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 1329.99 g/mol, XLogP of 14.90, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(2S,3R)-2-[(2R,3R)-3-[(2S)-2-methylbut-3-enyl]oxiran-2-yl]pentan-3-yl]oxysilane;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 162224755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).