methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate

C21H34O5Si — CID 72714260

IUPACmethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C21H34O5Si/c1-20(2,3)27(7,8)26-16(14-17(22)23-6)19-18(24-21(4,5)25-19)15-12-10-9-11-13-15/h9-13,16,18-19H,14H2,1-8H3/t16-,18-,19-/m1/s1
InChIKeyYJUHDCKDGFCTCX-BHIYHBOVSA-N
MW394.58 g/mol
LogP4.83
Rot. Bonds6

About methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 72714260) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
PubChem CID72714260
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namemethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1
InChIInChI=1S/C21H34O5Si/c1-20(2,3)27(7,8)26-16(14-17(22)23-6)19-18(24-21(4,5)25-19)15-12-10-9-11-13-15/h9-13,16,18-19H,14H2,1-8H3/t16-,18-,19-/m1/s1
InChIKeyYJUHDCKDGFCTCX-BHIYHBOVSA-N
XLogP4.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11811871
[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-2-yl] prop-2-enoate
CID 24755714
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
tert-butyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]propanoate
CID 10918838
methyl (3R)-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-phenyloxolan-2-yl]-3-methoxypropanoate
CID 101168367
methyl (E,4S)-4-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10062811
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
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
[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 71559955

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate (CID 72714260) is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate is COC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is YJUHDCKDGFCTCX-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-20(2,3)27(7,8)26-16(14-17(22)23-6)19-18(24-21(4,5)25-19)15-12-10-9-11-13-15/h9-13,16,18-19H,14H2,1-8H3/t16-,18-,19-/m1/s1.
What are the key properties of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate?
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 394.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 72714260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).