tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane

C28H37NO4Si — CID 11329094

IUPACtert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
SMILESCC/C=C/[C@H](N=C=O)[C@H]1OC(C)(C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO4Si/c1-7-8-19-24(29-21-30)26-25(32-28(5,6)33-26)20-31-34(27(2,3)4,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-19,24-26H,7,20H2,1-6H3/b19-8+/t24-,25+,26+/m0/s1
InChIKeyQFDNOOCNMQNJSV-QHTGJCAWSA-N
MW479.69 g/mol
LogP4.75
Rot. Bonds9

About tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane

tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane (PubChem CID 11329094) has the molecular formula C28H37NO4Si and a molecular weight of 479.69 g/mol. Its IUPAC name is tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
PubChem CID11329094
Molecular FormulaC28H37NO4Si
Molecular Weight479.69 g/mol
Exact Mass479.25
IUPAC Nametert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
SMILESCC/C=C/[C@H](N=C=O)[C@H]1OC(C)(C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO4Si/c1-7-8-19-24(29-21-30)26-25(32-28(5,6)33-26)20-31-34(27(2,3)4,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-19,24-26H,7,20H2,1-6H3/b19-8+/t24-,25+,26+/m0/s1
InChIKeyQFDNOOCNMQNJSV-QHTGJCAWSA-N
XLogP4.75
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
tert-butyl-[[(4R,5S)-2,2-dimethyl-5-pent-1-ynyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 101378354
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 59047957
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate
CID 101378996
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
CID 122386118
(4S,5S)-4-[(Z)-but-1-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-2-one
CID 11811682

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane (CID 11329094) is tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane is CC/C=C/[C@H](N=C=O)[C@H]1OC(C)(C)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
The InChIKey is QFDNOOCNMQNJSV-QHTGJCAWSA-N. The full InChI is InChI=1S/C28H37NO4Si/c1-7-8-19-24(29-21-30)26-25(32-28(5,6)33-26)20-31-34(27(2,3)4,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h8-19,24-26H,7,20H2,1-6H3/b19-8+/t24-,25+,26+/m0/s1.
What are the key properties of tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane?
tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane has a molecular weight of 479.69 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 11329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).