(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

C22H32F4O5Si — CID 166159691

IUPAC(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCOc1c([C@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32F4O5Si/c1-12-16(18(19(27)28)31-21(12,5)22(24,25)26)13-9-10-15(23)14(17(13)29-6)11-30-32(7,8)20(2,3)4/h9-10,12,16,18H,11H2,1-8H3,(H,27,28)/t12-,16-,18+,21+/m0/s1
InChIKeyNILWVBPNOYLZMP-VLTYUJECSA-N
MW480.57 g/mol
LogP5.88
Rot. Bonds6

About (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid

(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 166159691) has the molecular formula C22H32F4O5Si and a molecular weight of 480.57 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID166159691
Molecular FormulaC22H32F4O5Si
Molecular Weight480.57 g/mol
Exact Mass480.20
IUPAC Name(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCOc1c([C@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H32F4O5Si/c1-12-16(18(19(27)28)31-21(12,5)22(24,25)26)13-9-10-15(23)14(17(13)29-6)11-30-32(7,8)20(2,3)4/h9-10,12,16,18H,11H2,1-8H3,(H,27,28)/t12-,16-,18+,21+/m0/s1
InChIKeyNILWVBPNOYLZMP-VLTYUJECSA-N
XLogP5.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 166159691) is (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is COc1c([C@H]2[C@H](C(=O)O)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is NILWVBPNOYLZMP-VLTYUJECSA-N. The full InChI is InChI=1S/C22H32F4O5Si/c1-12-16(18(19(27)28)31-21(12,5)22(24,25)26)13-9-10-15(23)14(17(13)29-6)11-30-32(7,8)20(2,3)4/h9-10,12,16,18H,11H2,1-8H3,(H,27,28)/t12-,16-,18+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
(2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 480.57 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 166159691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).