(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol

C21H35IO5Si — CID 10029709

IUPAC(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CI)O[C@H]1[C@H](OCc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C21H35IO5Si/c1-21(2,3)28(4,5)27-18-11-16(12-22)26-20(18)19(17(24)13-23)25-14-15-9-7-6-8-10-15/h6-10,16-20,23-24H,11-14H2,1-5H3/t16-,17-,18-,19+,20+/m0/s1
InChIKeyFJVYRNPKIHBPDI-WKWVNEEDSA-N
MW522.50 g/mol
LogP3.91
Rot. Bonds9

About (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol

(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol (PubChem CID 10029709) has the molecular formula C21H35IO5Si and a molecular weight of 522.50 g/mol. Its IUPAC name is (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol
PubChem CID10029709
Molecular FormulaC21H35IO5Si
Molecular Weight522.50 g/mol
Exact Mass522.13
IUPAC Name(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CI)O[C@H]1[C@H](OCc1ccccc1)[C@@H](O)CO
InChIInChI=1S/C21H35IO5Si/c1-21(2,3)28(4,5)27-18-11-16(12-22)26-20(18)19(17(24)13-23)25-14-15-9-7-6-8-10-15/h6-10,16-20,23-24H,11-14H2,1-5H3/t16-,17-,18-,19+,20+/m0/s1
InChIKeyFJVYRNPKIHBPDI-WKWVNEEDSA-N
XLogP3.91
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol?
The IUPAC name of (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol (CID 10029709) is (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol?
The canonical SMILES for (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CI)O[C@H]1[C@H](OCc1ccccc1)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol?
The InChIKey is FJVYRNPKIHBPDI-WKWVNEEDSA-N. The full InChI is InChI=1S/C21H35IO5Si/c1-21(2,3)28(4,5)27-18-11-16(12-22)26-20(18)19(17(24)13-23)25-14-15-9-7-6-8-10-15/h6-10,16-20,23-24H,11-14H2,1-5H3/t16-,17-,18-,19+,20+/m0/s1.
What are the key properties of (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol?
(2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol has a molecular weight of 522.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(iodomethyl)oxolan-2-yl]-3-phenylmethoxypropane-1,2-diol is sourced from PubChem (CID 10029709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).