tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate

C31H44O5Si — CID 102251169

IUPACtert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate
SMILESCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@H](C/C=C/C(=O)OC(C)(C)C)C(O)O1
InChIInChI=1S/C31H44O5Si/c1-8-26(27-22-23(29(33)34-27)16-15-21-28(32)35-30(2,3)4)36-37(31(5,6)7,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-15,17-21,23,26-27,29,33H,8,16,22H2,1-7H3/b21-15+/t23-,26+,27+,29?/m0/s1
InChIKeyCCFOCCYTPMABAQ-QMIFGCMQSA-N
MW524.77 g/mol
LogP5.35
Rot. Bonds9

About tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate

tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate (PubChem CID 102251169) has the molecular formula C31H44O5Si and a molecular weight of 524.77 g/mol. Its IUPAC name is tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate
PubChem CID102251169
Molecular FormulaC31H44O5Si
Molecular Weight524.77 g/mol
Exact Mass524.30
IUPAC Nametert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate
SMILESCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@H](C/C=C/C(=O)OC(C)(C)C)C(O)O1
InChIInChI=1S/C31H44O5Si/c1-8-26(27-22-23(29(33)34-27)16-15-21-28(32)35-30(2,3)4)36-37(31(5,6)7,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-15,17-21,23,26-27,29,33H,8,16,22H2,1-7H3/b21-15+/t23-,26+,27+,29?/m0/s1
InChIKeyCCFOCCYTPMABAQ-QMIFGCMQSA-N
XLogP5.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-4-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]oxetan-2-yl]methanol
CID 71484241
(2R,4R,6R)-6-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-4-methoxyoxan-2-ol
CID 171124063
tert-butyl-[(2S)-1-[(1R,2R)-2-ethenylcyclopropyl]propan-2-yl]oxy-diphenylsilane
CID 11175995
(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one
CID 100999050
tert-butyl N-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-7-hydroxyhept-5-enyl]carbamate
CID 101358762
tert-butyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-3-[(2S,3R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxiran-2-yl]propanoate
CID 10974553
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]propanoate
CID 10918838
(1R,4R,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 10571070
(1S,2R,4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-ol
CID 101017191
tert-butyl (2R,4R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypent-4-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11766964
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
methyl (2E,6S,7Z)-6-[tert-butyl(diphenyl)silyl]oxy-10-trimethylsilyldeca-2,7-dienoate
CID 11145634

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate (CID 102251169) is tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate is CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@H](C/C=C/C(=O)OC(C)(C)C)C(O)O1.
What is the InChIKey of tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate?
The InChIKey is CCFOCCYTPMABAQ-QMIFGCMQSA-N. The full InChI is InChI=1S/C31H44O5Si/c1-8-26(27-22-23(29(33)34-27)16-15-21-28(32)35-30(2,3)4)36-37(31(5,6)7,24-17-11-9-12-18-24)25-19-13-10-14-20-25/h9-15,17-21,23,26-27,29,33H,8,16,22H2,1-7H3/b21-15+/t23-,26+,27+,29?/m0/s1.
What are the key properties of tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate?
tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate has a molecular weight of 524.77 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[(3S,5R)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxypropyl]-2-hydroxyoxolan-3-yl]but-2-enoate is sourced from PubChem (CID 102251169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).