(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol

About (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol (PubChem CID 132528217) has the molecular formula C33H44O7SSi and a molecular weight of 612.86 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name	(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
PubChem CID	132528217
Molecular Formula	C33H44O7SSi
Molecular Weight	612.86 g/mol
Exact Mass	612.26
IUPAC Name	(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
SMILES	CO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1C[C@H](O)CO
InChI	InChI=1S/C33H44O7SSi/c1-33(2,3)42(27-16-10-6-11-17-27,28-18-12-7-13-19-28)39-21-20-30-29(24-41(36,37)26-14-8-5-9-15-26)32(38-4)31(40-30)22-25(35)23-34/h5-19,25,29-32,34-35H,20-24H2,1-4H3/t25-,29-,30-,31+,32+/m0/s1
InChIKey	APXJJFMAKCSZOI-VMSRUISGSA-N
XLogP	3.57
TPSA	102.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol (CID 132528217) is (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol is CO[C@@H]1[C@@H](CS(=O)(=O)c2ccccc2)[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1C[C@H](O)CO.

What is the InChIKey of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?

The InChIKey is APXJJFMAKCSZOI-VMSRUISGSA-N. The full InChI is InChI=1S/C33H44O7SSi/c1-33(2,3)42(27-16-10-6-11-17-27,28-18-12-7-13-19-28)39-21-20-30-29(24-41(36,37)26-14-8-5-9-15-26)32(38-4)31(40-30)22-25(35)23-34/h5-19,25,29-32,34-35H,20-24H2,1-4H3/t25-,29-,30-,31+,32+/m0/s1.

What are the key properties of (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol?

(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol has a molecular weight of 612.86 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 132528217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).