3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

C15H30O5Si — CID 102368860

IUPAC3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)O1
InChIInChI=1S/C15H30O5Si/c1-14(2,3)21(6,7)18-10-12-11(8-9-13(16)17)19-15(4,5)20-12/h11-12H,8-10H2,1-7H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyLNVFGRSNMBLDIF-NEPJUHHUSA-N
MW318.49 g/mol
LogP3.39
Rot. Bonds6

About 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid

3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 102368860) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID102368860
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)O1
InChIInChI=1S/C15H30O5Si/c1-14(2,3)21(6,7)18-10-12-11(8-9-13(16)17)19-15(4,5)20-12/h11-12H,8-10H2,1-7H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyLNVFGRSNMBLDIF-NEPJUHHUSA-N
XLogP3.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25018196
ethyl 3-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 60166177
(5R)-5-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxypropyl]oxolan-2-one
CID 10779889
ethyl 3-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 44515757
(5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]oxolan-2-one
CID 134840108
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
ethyl 3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11160616
ethyl 3-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 23248107
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 10783807
Ethyl 3-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14286508
2-[(4R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716195

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid (CID 102368860) is 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is CC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)O1.
What is the InChIKey of 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is LNVFGRSNMBLDIF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-14(2,3)21(6,7)18-10-12-11(8-9-13(16)17)19-15(4,5)20-12/h11-12H,8-10H2,1-7H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid?
3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 318.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 102368860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).