ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate

C38H60O5Si2 — CID 134974935

IUPACethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate
SMILESCCCC[C@]1([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](CC)(CC)CC)CCC=C(CCC(=O)OCC)O1
InChIInChI=1S/C38H60O5Si2/c1-9-14-29-38(30-21-22-32(42-38)27-28-36(39)40-10-2)35(43-44(11-3,12-4)13-5)31-41-45(37(6,7)8,33-23-17-15-18-24-33)34-25-19-16-20-26-34/h15-20,22-26,35H,9-14,21,27-31H2,1-8H3/t35-,38+/m0/s1
InChIKeyYUOWWPZTFKDHMV-ZGAWMTGXSA-N
MW653.07 g/mol
LogP8.92
Rot. Bonds18

About ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate

ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate (PubChem CID 134974935) has the molecular formula C38H60O5Si2 and a molecular weight of 653.07 g/mol. Its IUPAC name is ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate
PubChem CID134974935
Molecular FormulaC38H60O5Si2
Molecular Weight653.07 g/mol
Exact Mass652.40
IUPAC Nameethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate
SMILESCCCC[C@]1([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](CC)(CC)CC)CCC=C(CCC(=O)OCC)O1
InChIInChI=1S/C38H60O5Si2/c1-9-14-29-38(30-21-22-32(42-38)27-28-36(39)40-10-2)35(43-44(11-3,12-4)13-5)31-41-45(37(6,7)8,33-23-17-15-18-24-33)34-25-19-16-20-26-34/h15-20,22-26,35H,9-14,21,27-31H2,1-8H3/t35-,38+/m0/s1
InChIKeyYUOWWPZTFKDHMV-ZGAWMTGXSA-N
XLogP8.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate?
The IUPAC name of ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate (CID 134974935) is ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate is CCCC[C@]1([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](CC)(CC)CC)CCC=C(CCC(=O)OCC)O1.
What is the InChIKey of ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate?
The InChIKey is YUOWWPZTFKDHMV-ZGAWMTGXSA-N. The full InChI is InChI=1S/C38H60O5Si2/c1-9-14-29-38(30-21-22-32(42-38)27-28-36(39)40-10-2)35(43-44(11-3,12-4)13-5)31-41-45(37(6,7)8,33-23-17-15-18-24-33)34-25-19-16-20-26-34/h15-20,22-26,35H,9-14,21,27-31H2,1-8H3/t35-,38+/m0/s1.
What are the key properties of ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate?
ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate has a molecular weight of 653.07 g/mol, XLogP of 8.92, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R)-2-butyl-2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-triethylsilyloxyethyl]-3,4-dihydropyran-6-yl]propanoate is sourced from PubChem (CID 134974935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).