2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid

C26H35FO4Si — CID 131737116

IUPAC2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid
SMILESCC(C)(F)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1CC(=O)O
InChIInChI=1S/C26H35FO4Si/c1-25(2,3)32(20-12-8-6-9-13-20,21-14-10-7-11-15-21)30-18-19-16-22(26(4,5)27)23(31-19)17-24(28)29/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,29)/t19-,22+,23?/m0/s1
InChIKeyLEGIZKYREOSLDB-BEUBQONESA-N
MW458.65 g/mol
LogP4.56
Rot. Bonds8

About 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid

2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid (PubChem CID 131737116) has the molecular formula C26H35FO4Si and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid
PubChem CID131737116
Molecular FormulaC26H35FO4Si
Molecular Weight458.65 g/mol
Exact Mass458.23
IUPAC Name2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid
SMILESCC(C)(F)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1CC(=O)O
InChIInChI=1S/C26H35FO4Si/c1-25(2,3)32(20-12-8-6-9-13-20,21-14-10-7-11-15-21)30-18-19-16-22(26(4,5)27)23(31-19)17-24(28)29/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,29)/t19-,22+,23?/m0/s1
InChIKeyLEGIZKYREOSLDB-BEUBQONESA-N
XLogP4.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid (CID 131737116) is 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid is CC(C)(F)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1CC(=O)O.
What is the InChIKey of 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid?
The InChIKey is LEGIZKYREOSLDB-BEUBQONESA-N. The full InChI is InChI=1S/C26H35FO4Si/c1-25(2,3)32(20-12-8-6-9-13-20,21-14-10-7-11-15-21)30-18-19-16-22(26(4,5)27)23(31-19)17-24(28)29/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,29)/t19-,22+,23?/m0/s1.
What are the key properties of 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid?
2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid has a molecular weight of 458.65 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid is sourced from PubChem (CID 131737116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).