(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one

C19H36O4Si — CID 177392497

IUPAC(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one
SMILESC=C(C)CC[C@@H]1CC(=O)OC[C@H]1[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-14(2)8-9-15-12-18(21)22-13-16(15)17(10-11-20)23-24(6,7)19(3,4)5/h15-17,20H,1,8-13H2,2-7H3/t15-,16-,17+/m1/s1
InChIKeyQIERCXUXQFSUKX-ZACQAIPSSA-N
MW356.58 g/mol
LogP4.29
Rot. Bonds8

About (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one

(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one (PubChem CID 177392497) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one
PubChem CID177392497
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one
SMILESC=C(C)CC[C@@H]1CC(=O)OC[C@H]1[C@H](CCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-14(2)8-9-15-12-18(21)22-13-16(15)17(10-11-20)23-24(6,7)19(3,4)5/h15-17,20H,1,8-13H2,2-7H3/t15-,16-,17+/m1/s1
InChIKeyQIERCXUXQFSUKX-ZACQAIPSSA-N
XLogP4.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10862073
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-one
CID 10633359
(4R,5S,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one
CID 102289151
tert-butyl (3R)-3-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]piperidine-1-carboxylate
CID 171613411
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
tert-butyl-[(1Z,3S)-1-iodo-6-methylhepta-1,6-dien-3-yl]oxy-dimethylsilane
CID 134898148
(4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxetan-2-one
CID 134892692
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-2-methyl-5-oxo-1,2-oxazolidin-3-yl]propyl] acetate
CID 23254549
(3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 10900101
(5S)-5-[(1S)-2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 100999051
1-acetyl-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 141372311

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one?
The IUPAC name of (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one (CID 177392497) is (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one.
What is the SMILES notation for (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one?
The canonical SMILES for (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one is C=C(C)CC[C@@H]1CC(=O)OC[C@H]1[C@H](CCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one?
The InChIKey is QIERCXUXQFSUKX-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-14(2)8-9-15-12-18(21)22-13-16(15)17(10-11-20)23-24(6,7)19(3,4)5/h15-17,20H,1,8-13H2,2-7H3/t15-,16-,17+/m1/s1.
What are the key properties of (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one?
(4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one has a molecular weight of 356.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-4-(3-methylbut-3-enyl)oxan-2-one is sourced from PubChem (CID 177392497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).