methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate

C23H46O6Si2 — CID 102413007

About methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate

methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate (PubChem CID 102413007) has the molecular formula C23H46O6Si2 and a molecular weight of 474.79 g/mol. Its IUPAC name is methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate
• PubChem CID: 102413007
• Molecular Formula: C23H46O6Si2
• Molecular Weight: 474.79 g/mol
• Exact Mass: 474.28
• IUPAC Name: methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C
• InChI: InChI=1S/C23H46O6Si2/c1-16-13-18(27-17(16)14-20(25)26-8)21(29-31(11,12)23(5,6)7)19(15-24)28-30(9,10)22(2,3)4/h15-19,21H,13-14H2,1-12H3/t16-,17+,18-,19-,21+/m1/s1
• InChIKey: RUDRMUGYUIDJGI-HZVKZAKPSA-N
• XLogP: 5.32
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate?

The IUPAC name of methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate (CID 102413007) is methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate is COC(=O)C[C@@H]1O[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C.

What is the InChIKey of methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate?

The InChIKey is RUDRMUGYUIDJGI-HZVKZAKPSA-N. The full InChI is InChI=1S/C23H46O6Si2/c1-16-13-18(27-17(16)14-20(25)26-8)21(29-31(11,12)23(5,6)7)19(15-24)28-30(9,10)22(2,3)4/h15-19,21H,13-14H2,1-12H3/t16-,17+,18-,19-,21+/m1/s1.

What are the key properties of methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate?

methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate has a molecular weight of 474.79 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate is sourced from PubChem (CID 102413007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).