(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

C47H80O9Si2 — CID 86618045

IUPAC(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C(O)C(O)/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C47H80O9Si2/c1-17-37(56-58(15,16)46(9,10)11)33(5)43-38(51-43)28-31(3)41(50)36(48)27-32(4)42-30(2)23-24-39-47(12,54-44(52-39)34-21-19-18-20-22-34)26-25-35(29-40(49)53-42)55-57(13,14)45(6,7)8/h18-24,27,30-31,33,35-39,41-44,48,50H,17,25-26,28-29H2,1-16H3/b24-23+,32-27+/t30-,31-,33+,35+,36?,37-,38+,39-,41?,42-,43+,44?,47+/m0/s1
InChIKeyBEZRDWFIHDYRNF-AFDSREGXSA-N
MW845.32 g/mol
LogP10.44
Rot. Bonds14

About (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (PubChem CID 86618045) has the molecular formula C47H80O9Si2 and a molecular weight of 845.32 g/mol. Its IUPAC name is (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.

Molecular Properties

Compound Name(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
PubChem CID86618045
Molecular FormulaC47H80O9Si2
Molecular Weight845.32 g/mol
Exact Mass844.53
IUPAC Name(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C(O)C(O)/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C47H80O9Si2/c1-17-37(56-58(15,16)46(9,10)11)33(5)43-38(51-43)28-31(3)41(50)36(48)27-32(4)42-30(2)23-24-39-47(12,54-44(52-39)34-21-19-18-20-22-34)26-25-35(29-40(49)53-42)55-57(13,14)45(6,7)8/h18-24,27,30-31,33,35-39,41-44,48,50H,17,25-26,28-29H2,1-16H3/b24-23+,32-27+/t30-,31-,33+,35+,36?,37-,38+,39-,41?,42-,43+,44?,47+/m0/s1
InChIKeyBEZRDWFIHDYRNF-AFDSREGXSA-N
XLogP10.44
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.32
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The IUPAC name of (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (CID 86618045) is (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.
What is the SMILES notation for (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The canonical SMILES for (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C(O)C(O)/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)OC(c3ccccc3)O[C@H]2/C=C/[C@@H]1C.
What is the InChIKey of (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The InChIKey is BEZRDWFIHDYRNF-AFDSREGXSA-N. The full InChI is InChI=1S/C47H80O9Si2/c1-17-37(56-58(15,16)46(9,10)11)33(5)43-38(51-43)28-31(3)41(50)36(48)27-32(4)42-30(2)23-24-39-47(12,54-44(52-39)34-21-19-18-20-22-34)26-25-35(29-40(49)53-42)55-57(13,14)45(6,7)8/h18-24,27,30-31,33,35-39,41-44,48,50H,17,25-26,28-29H2,1-16H3/b24-23+,32-27+/t30-,31-,33+,35+,36?,37-,38+,39-,41?,42-,43+,44?,47+/m0/s1.
What are the key properties of (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one has a molecular weight of 845.32 g/mol, XLogP of 10.44, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E,6S)-7-[(2R,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is sourced from PubChem (CID 86618045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).