ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate

C32H40O5Si — CID 102433783

IUPACethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C(/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@@H](OCOC)c1ccccc1
InChIInChI=1S/C32H40O5Si/c1-7-35-30(33)23-29(25(2)31(36-24-34-6)26-17-11-8-12-18-26)37-38(32(3,4)5,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-23,25,31H,7,24H2,1-6H3/b29-23+/t25-,31+/m0/s1
InChIKeyGJUKPRFRKIOSKS-FQBNYPIPSA-N
MW532.75 g/mol
LogP6.01
Rot. Bonds12

About ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate

ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate (PubChem CID 102433783) has the molecular formula C32H40O5Si and a molecular weight of 532.75 g/mol. Its IUPAC name is ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate
PubChem CID102433783
Molecular FormulaC32H40O5Si
Molecular Weight532.75 g/mol
Exact Mass532.26
IUPAC Nameethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C(/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@@H](OCOC)c1ccccc1
InChIInChI=1S/C32H40O5Si/c1-7-35-30(33)23-29(25(2)31(36-24-34-6)26-17-11-8-12-18-26)37-38(32(3,4)5,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-23,25,31H,7,24H2,1-6H3/b29-23+/t25-,31+/m0/s1
InChIKeyGJUKPRFRKIOSKS-FQBNYPIPSA-N
XLogP6.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 56.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate (CID 102433783) is ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate is CCOC(=O)/C=C(/O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)[C@@H](OCOC)c1ccccc1.
What is the InChIKey of ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate?
The InChIKey is GJUKPRFRKIOSKS-FQBNYPIPSA-N. The full InChI is InChI=1S/C32H40O5Si/c1-7-35-30(33)23-29(25(2)31(36-24-34-6)26-17-11-8-12-18-26)37-38(32(3,4)5,27-19-13-9-14-20-27)28-21-15-10-16-22-28/h8-23,25,31H,7,24H2,1-6H3/b29-23+/t25-,31+/m0/s1.
What are the key properties of ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate?
ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate has a molecular weight of 532.75 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(methoxymethoxy)-4-methyl-5-phenylpent-2-enoate is sourced from PubChem (CID 102433783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).