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

C47H78O7Si2 — CID 59516401

IUPAC(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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=C/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/C47H78O7Si2/c1-17-38(54-56(15,16)46(9,10)11)35(5)43-39(49-43)30-32(2)22-21-23-33(3)42-34(4)26-27-40-47(12,52-44(50-40)36-24-19-18-20-25-36)29-28-37(31-41(48)51-42)53-55(13,14)45(6,7)8/h18-27,32,34-35,37-40,42-44H,17,28-31H2,1-16H3/b22-21+,27-26+,33-23+/t32-,34+,35-,37-,38+,39+,40+,42-,43-,44?,47-/m1/s1
InChIKeyCYSCFKYZENXVSN-IUQZRZRMSA-N
MW811.31 g/mol
LogP12.27
Rot. Bonds13

About (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (PubChem CID 59516401) has the molecular formula C47H78O7Si2 and a molecular weight of 811.31 g/mol. Its IUPAC name is (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
PubChem CID59516401
Molecular FormulaC47H78O7Si2
Molecular Weight811.31 g/mol
Exact Mass810.53
IUPAC Name(1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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=C/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/C47H78O7Si2/c1-17-38(54-56(15,16)46(9,10)11)35(5)43-39(49-43)30-32(2)22-21-23-33(3)42-34(4)26-27-40-47(12,52-44(50-40)36-24-19-18-20-25-36)29-28-37(31-41(48)51-42)53-55(13,14)45(6,7)8/h18-27,32,34-35,37-40,42-44H,17,28-31H2,1-16H3/b22-21+,27-26+,33-23+/t32-,34+,35-,37-,38+,39+,40+,42-,43-,44?,47-/m1/s1
InChIKeyCYSCFKYZENXVSN-IUQZRZRMSA-N
XLogP12.27
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.31
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (CID 59516401) is (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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=C/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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The InChIKey is CYSCFKYZENXVSN-IUQZRZRMSA-N. The full InChI is InChI=1S/C47H78O7Si2/c1-17-38(54-56(15,16)46(9,10)11)35(5)43-39(49-43)30-32(2)22-21-23-33(3)42-34(4)26-27-40-47(12,52-44(50-40)36-24-19-18-20-25-36)29-28-37(31-41(48)51-42)53-55(13,14)45(6,7)8/h18-27,32,34-35,37-40,42-44H,17,28-31H2,1-16H3/b22-21+,27-26+,33-23+/t32-,34+,35-,37-,38+,39+,40+,42-,43-,44?,47-/m1/s1.
What are the key properties of (1S,2E,4S,5S,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one has a molecular weight of 811.31 g/mol, XLogP of 12.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(2E,4E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is sourced from PubChem (CID 59516401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).