[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate

C41H54O9Si — CID 10580716

IUPAC[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
SMILESCOCCOCO[C@H]1[C@@H](C=O)O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)C1(C)C
InChIInChI=1S/C41H54O9Si/c1-30-34(23-24-47-51(39(2,3)4,32-19-13-9-14-20-32)33-21-15-10-16-22-33)49-41(27-35(30)48-38(43)31-17-11-8-12-18-31)40(5,6)37(36(28-42)50-41)46-29-45-26-25-44-7/h8-22,28,30,34-37H,23-27,29H2,1-7H3/t30-,34+,35-,36-,37+,41-/m1/s1
InChIKeyXKQCHPJRNMBKDW-XEWNFYKLSA-N
MW718.96 g/mol
LogP5.93
Rot. Bonds15

About [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate

[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate (PubChem CID 10580716) has the molecular formula C41H54O9Si and a molecular weight of 718.96 g/mol. Its IUPAC name is [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
PubChem CID10580716
Molecular FormulaC41H54O9Si
Molecular Weight718.96 g/mol
Exact Mass718.35
IUPAC Name[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
SMILESCOCCOCO[C@H]1[C@@H](C=O)O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)C1(C)C
InChIInChI=1S/C41H54O9Si/c1-30-34(23-24-47-51(39(2,3)4,32-19-13-9-14-20-32)33-21-15-10-16-22-33)49-41(27-35(30)48-38(43)31-17-11-8-12-18-31)40(5,6)37(36(28-42)50-41)46-29-45-26-25-44-7/h8-22,28,30,34-37H,23-27,29H2,1-7H3/t30-,34+,35-,36-,37+,41-/m1/s1
InChIKeyXKQCHPJRNMBKDW-XEWNFYKLSA-N
XLogP5.93
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The IUPAC name of [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate (CID 10580716) is [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate.
What is the SMILES notation for [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The canonical SMILES for [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate is COCCOCO[C@H]1[C@@H](C=O)O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)C1(C)C.
What is the InChIKey of [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The InChIKey is XKQCHPJRNMBKDW-XEWNFYKLSA-N. The full InChI is InChI=1S/C41H54O9Si/c1-30-34(23-24-47-51(39(2,3)4,32-19-13-9-14-20-32)33-21-15-10-16-22-33)49-41(27-35(30)48-38(43)31-17-11-8-12-18-31)40(5,6)37(36(28-42)50-41)46-29-45-26-25-44-7/h8-22,28,30,34-37H,23-27,29H2,1-7H3/t30-,34+,35-,36-,37+,41-/m1/s1.
What are the key properties of [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
[(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate has a molecular weight of 718.96 g/mol, XLogP of 5.93, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,7R,8R,9S)-9-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-formyl-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-7-yl] benzoate is sourced from PubChem (CID 10580716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).