ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate

C28H36O5Si — CID 10672385

IUPACethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
SMILESCCOC(=O)C#CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H36O5Si/c1-7-30-26(29)20-14-19-24(25-21-31-28(5,6)32-25)33-34(27(2,3)4,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24-25H,7,19,21H2,1-6H3/t24-,25+/m0/s1
InChIKeyBGVVJWXQABYEQI-LOSJGSFVSA-N
MW480.68 g/mol
LogP4.04
Rot. Bonds7

About ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate

ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate (PubChem CID 10672385) has the molecular formula C28H36O5Si and a molecular weight of 480.68 g/mol. Its IUPAC name is ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate.

Molecular Properties

Compound Nameethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
PubChem CID10672385
Molecular FormulaC28H36O5Si
Molecular Weight480.68 g/mol
Exact Mass480.23
IUPAC Nameethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
SMILESCCOC(=O)C#CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H36O5Si/c1-7-30-26(29)20-14-19-24(25-21-31-28(5,6)32-25)33-34(27(2,3)4,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24-25H,7,19,21H2,1-6H3/t24-,25+/m0/s1
InChIKeyBGVVJWXQABYEQI-LOSJGSFVSA-N
XLogP4.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
(1S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-yn-1-ol
CID 11155554
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enoxy]-diphenylsilane
CID 11597593
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butanal
CID 53248433
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]tridecoxy]-diphenylsilane
CID 102211926
tert-butyl-[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)-3-methylbut-2-enoxy]-diphenylsilane
CID 11317720
[(1S)-4-bromo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-tert-butyl-dimethylsilane
CID 101161098
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The IUPAC name of ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate (CID 10672385) is ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate.
What is the SMILES notation for ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The canonical SMILES for ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate is CCOC(=O)C#CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The InChIKey is BGVVJWXQABYEQI-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H36O5Si/c1-7-30-26(29)20-14-19-24(25-21-31-28(5,6)32-25)33-34(27(2,3)4,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24-25H,7,19,21H2,1-6H3/t24-,25+/m0/s1.
What are the key properties of ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate has a molecular weight of 480.68 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate is sourced from PubChem (CID 10672385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).