tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane

C40H64O5Si2 — CID 11422536

IUPACtert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane
SMILESC=CC[C@](C)(OCOC)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H]1[C@H](O[Si](CC)(CC)CC)C(=C)OCC
InChIInChI=1S/C40H64O5Si2/c1-13-28-40(11,43-30-41-12)35-29-36(31(6)37(35)38(32(7)42-14-2)45-46(15-3,16-4)17-5)44-47(39(8,9)10,33-24-20-18-21-25-33)34-26-22-19-23-27-34/h13,18-27,31,35-38H,1,7,14-17,28-30H2,2-6,8-12H3/t31-,35-,36-,37+,38+,40-/m0/s1
InChIKeyOERVSLBWDWYRLM-CSEINDJRSA-N
MW681.12 g/mol
LogP9.10
Rot. Bonds19

About tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane

tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane (PubChem CID 11422536) has the molecular formula C40H64O5Si2 and a molecular weight of 681.12 g/mol. Its IUPAC name is tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane
PubChem CID11422536
Molecular FormulaC40H64O5Si2
Molecular Weight681.12 g/mol
Exact Mass680.43
IUPAC Nametert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane
SMILESC=CC[C@](C)(OCOC)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H]1[C@H](O[Si](CC)(CC)CC)C(=C)OCC
InChIInChI=1S/C40H64O5Si2/c1-13-28-40(11,43-30-41-12)35-29-36(31(6)37(35)38(32(7)42-14-2)45-46(15-3,16-4)17-5)44-47(39(8,9)10,33-24-20-18-21-25-33)34-26-22-19-23-27-34/h13,18-27,31,35-38H,1,7,14-17,28-30H2,2-6,8-12H3/t31-,35-,36-,37+,38+,40-/m0/s1
InChIKeyOERVSLBWDWYRLM-CSEINDJRSA-N
XLogP9.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane (CID 11422536) is tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane is C=CC[C@](C)(OCOC)[C@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)[C@H]1[C@H](O[Si](CC)(CC)CC)C(=C)OCC.
What is the InChIKey of tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane?
The InChIKey is OERVSLBWDWYRLM-CSEINDJRSA-N. The full InChI is InChI=1S/C40H64O5Si2/c1-13-28-40(11,43-30-41-12)35-29-36(31(6)37(35)38(32(7)42-14-2)45-46(15-3,16-4)17-5)44-47(39(8,9)10,33-24-20-18-21-25-33)34-26-22-19-23-27-34/h13,18-27,31,35-38H,1,7,14-17,28-30H2,2-6,8-12H3/t31-,35-,36-,37+,38+,40-/m0/s1.
What are the key properties of tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane?
tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane has a molecular weight of 681.12 g/mol, XLogP of 9.10, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R,3R,4S)-3-[(1S)-2-ethoxy-1-triethylsilyloxyprop-2-enyl]-4-[(2S)-2-(methoxymethoxy)pent-4-en-2-yl]-2-methylcyclopentyl]oxy-diphenylsilane is sourced from PubChem (CID 11422536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).