ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate

C38H70O4Si2 — CID 5468982

IUPACethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate
SMILESCCCC[Si](CCCC)(CCCC)O[C@@H](/C=C/C(=O)OCC)[C@H](Cc1ccccc1)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C38H70O4Si2/c1-8-15-28-43(29-16-9-2,30-17-10-3)41-36(26-27-38(39)40-14-7)37(34-35-24-22-21-23-25-35)42-44(31-18-11-4,32-19-12-5)33-20-13-6/h21-27,36-37H,8-20,28-34H2,1-7H3/b27-26+/t36-,37-/m0/s1
InChIKeyXCDKCRPWOWJDPF-HZRZSJFRSA-N
MW647.15 g/mol
LogP11.81
Rot. Bonds28

About ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate

ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate (PubChem CID 5468982) has the molecular formula C38H70O4Si2 and a molecular weight of 647.15 g/mol. Its IUPAC name is ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate
PubChem CID5468982
Molecular FormulaC38H70O4Si2
Molecular Weight647.15 g/mol
Exact Mass646.48
IUPAC Nameethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate
SMILESCCCC[Si](CCCC)(CCCC)O[C@@H](/C=C/C(=O)OCC)[C@H](Cc1ccccc1)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C38H70O4Si2/c1-8-15-28-43(29-16-9-2,30-17-10-3)41-36(26-27-38(39)40-14-7)37(34-35-24-22-21-23-25-35)42-44(31-18-11-4,32-19-12-5)33-20-13-6/h21-27,36-37H,8-20,28-34H2,1-7H3/b27-26+/t36-,37-/m0/s1
InChIKeyXCDKCRPWOWJDPF-HZRZSJFRSA-N
XLogP11.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.15
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate?
The IUPAC name of ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate (CID 5468982) is ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate?
The canonical SMILES for ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate is CCCC[Si](CCCC)(CCCC)O[C@@H](/C=C/C(=O)OCC)[C@H](Cc1ccccc1)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate?
The InChIKey is XCDKCRPWOWJDPF-HZRZSJFRSA-N. The full InChI is InChI=1S/C38H70O4Si2/c1-8-15-28-43(29-16-9-2,30-17-10-3)41-36(26-27-38(39)40-14-7)37(34-35-24-22-21-23-25-35)42-44(31-18-11-4,32-19-12-5)33-20-13-6/h21-27,36-37H,8-20,28-34H2,1-7H3/b27-26+/t36-,37-/m0/s1.
What are the key properties of ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate?
ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate has a molecular weight of 647.15 g/mol, XLogP of 11.81, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S)-6-phenyl-4,5-bis(tributylsilyloxy)hex-2-enoate is sourced from PubChem (CID 5468982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).