methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate

C27H45BrO5Si2 — CID 150301356

IUPACmethyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C27H45BrO5Si2/c1-25(2,3)34(9,10)31-16-27(7)21(33-35(11,12)26(4,5)6)15-20-22(27)18-13-17(28)14-19(23(18)32-20)24(29)30-8/h13-14,20-22H,15-16H2,1-12H3/t20-,21+,22-,27-/m0/s1
InChIKeyGJRFGMOGKIEJCZ-RJESQKRESA-N
MW585.73 g/mol
LogP7.90
Rot. Bonds6

About methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate

methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate (PubChem CID 150301356) has the molecular formula C27H45BrO5Si2 and a molecular weight of 585.73 g/mol. Its IUPAC name is methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate
PubChem CID150301356
Molecular FormulaC27H45BrO5Si2
Molecular Weight585.73 g/mol
Exact Mass584.20
IUPAC Namemethyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]21
InChIInChI=1S/C27H45BrO5Si2/c1-25(2,3)34(9,10)31-16-27(7)21(33-35(11,12)26(4,5)6)15-20-22(27)18-13-17(28)14-19(23(18)32-20)24(29)30-8/h13-14,20-22H,15-16H2,1-12H3/t20-,21+,22-,27-/m0/s1
InChIKeyGJRFGMOGKIEJCZ-RJESQKRESA-N
XLogP7.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate?
The IUPAC name of methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate (CID 150301356) is methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate.
What is the SMILES notation for methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate?
The canonical SMILES for methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate is COC(=O)c1cc(Br)cc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]21.
What is the InChIKey of methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate?
The InChIKey is GJRFGMOGKIEJCZ-RJESQKRESA-N. The full InChI is InChI=1S/C27H45BrO5Si2/c1-25(2,3)34(9,10)31-16-27(7)21(33-35(11,12)26(4,5)6)15-20-22(27)18-13-17(28)14-19(23(18)32-20)24(29)30-8/h13-14,20-22H,15-16H2,1-12H3/t20-,21+,22-,27-/m0/s1.
What are the key properties of methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate?
methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate has a molecular weight of 585.73 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3aS,8bS)-7-bromo-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,3,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-5-carboxylate is sourced from PubChem (CID 150301356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).