ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate

C28H56O5Si2 — CID 134975077

IUPACethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate
SMILESCCCC[C@]1([C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CCC=C(CCC(=O)OCC)O1
InChIInChI=1S/C28H56O5Si2/c1-9-17-22-28(23-18-19-25(32-28)20-21-27(29)30-10-2)26(33-35(14-6,15-7)16-8)24-31-34(11-3,12-4)13-5/h19,26H,9-18,20-24H2,1-8H3/t26-,28+/m0/s1
InChIKeyXBBITZIWYSWDNL-XTEPFMGCSA-N
MW528.92 g/mol
LogP8.37
Rot. Bonds19

About ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate

ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate (PubChem CID 134975077) has the molecular formula C28H56O5Si2 and a molecular weight of 528.92 g/mol. Its IUPAC name is ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate
PubChem CID134975077
Molecular FormulaC28H56O5Si2
Molecular Weight528.92 g/mol
Exact Mass528.37
IUPAC Nameethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate
SMILESCCCC[C@]1([C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CCC=C(CCC(=O)OCC)O1
InChIInChI=1S/C28H56O5Si2/c1-9-17-22-28(23-18-19-25(32-28)20-21-27(29)30-10-2)26(33-35(14-6,15-7)16-8)24-31-34(11-3,12-4)13-5/h19,26H,9-18,20-24H2,1-8H3/t26-,28+/m0/s1
InChIKeyXBBITZIWYSWDNL-XTEPFMGCSA-N
XLogP8.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate?
The IUPAC name of ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate (CID 134975077) is ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate is CCCC[C@]1([C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CCC=C(CCC(=O)OCC)O1.
What is the InChIKey of ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate?
The InChIKey is XBBITZIWYSWDNL-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H56O5Si2/c1-9-17-22-28(23-18-19-25(32-28)20-21-27(29)30-10-2)26(33-35(14-6,15-7)16-8)24-31-34(11-3,12-4)13-5/h19,26H,9-18,20-24H2,1-8H3/t26-,28+/m0/s1.
What are the key properties of ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate?
ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate has a molecular weight of 528.92 g/mol, XLogP of 8.37, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R)-2-[(1S)-1,2-bis(triethylsilyloxy)ethyl]-2-butyl-3,4-dihydropyran-6-yl]propanoate is sourced from PubChem (CID 134975077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).