ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate

C43H77BrO6Si3 — CID 134831499

IUPACethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
SMILESCCOC(=O)C1=C2O[C@@](C)(CCC(O[Si](C)(C)C(C)(C)C)C2C)C2C[C@H]3C(Br)=C[C@@H]4C(C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4O[Si](C)(C)C(C)(C)C)[C@H]3C12
InChIInChI=1S/C43H77BrO6Si3/c1-20-46-39(45)35-34-29(43(13)22-21-31(25(2)37(35)47-43)48-51(14,15)40(4,5)6)23-27-30(44)24-28-33(32(27)34)38(50-53(18,19)42(10,11)12)26(3)36(28)49-52(16,17)41(7,8)9/h24-29,31-34,36,38H,20-23H2,1-19H3/t25?,26-,27-,28+,29?,31?,32-,33?,34?,36-,38?,43-/m0/s1
InChIKeyCFWNGNYGKWXIPB-PEBBCGOWSA-N
MW854.24 g/mol
LogP12.24
Rot. Bonds8

About ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate

ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate (PubChem CID 134831499) has the molecular formula C43H77BrO6Si3 and a molecular weight of 854.24 g/mol. Its IUPAC name is ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
PubChem CID134831499
Molecular FormulaC43H77BrO6Si3
Molecular Weight854.24 g/mol
Exact Mass852.42
IUPAC Nameethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
SMILESCCOC(=O)C1=C2O[C@@](C)(CCC(O[Si](C)(C)C(C)(C)C)C2C)C2C[C@H]3C(Br)=C[C@@H]4C(C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4O[Si](C)(C)C(C)(C)C)[C@H]3C12
InChIInChI=1S/C43H77BrO6Si3/c1-20-46-39(45)35-34-29(43(13)22-21-31(25(2)37(35)47-43)48-51(14,15)40(4,5)6)23-27-30(44)24-28-33(32(27)34)38(50-53(18,19)42(10,11)12)26(3)36(28)49-52(16,17)41(7,8)9/h24-29,31-34,36,38H,20-23H2,1-19H3/t25?,26-,27-,28+,29?,31?,32-,33?,34?,36-,38?,43-/m0/s1
InChIKeyCFWNGNYGKWXIPB-PEBBCGOWSA-N
XLogP12.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.24
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
The IUPAC name of ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate (CID 134831499) is ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate.
What is the SMILES notation for ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
The canonical SMILES for ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate is CCOC(=O)C1=C2O[C@@](C)(CCC(O[Si](C)(C)C(C)(C)C)C2C)C2C[C@H]3C(Br)=C[C@@H]4C(C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4O[Si](C)(C)C(C)(C)C)[C@H]3C12.
What is the InChIKey of ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
The InChIKey is CFWNGNYGKWXIPB-PEBBCGOWSA-N. The full InChI is InChI=1S/C43H77BrO6Si3/c1-20-46-39(45)35-34-29(43(13)22-21-31(25(2)37(35)47-43)48-51(14,15)40(4,5)6)23-27-30(44)24-28-33(32(27)34)38(50-53(18,19)42(10,11)12)26(3)36(28)49-52(16,17)41(7,8)9/h24-29,31-34,36,38H,20-23H2,1-19H3/t25?,26-,27-,28+,29?,31?,32-,33?,34?,36-,38?,43-/m0/s1.
What are the key properties of ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate?
ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate has a molecular weight of 854.24 g/mol, XLogP of 12.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,7S,8R,9R,10S,12R)-5-bromo-8,10,17-tris[[tert-butyl(dimethyl)silyl]oxy]-1,9,16-trimethyl-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate is sourced from PubChem (CID 134831499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).