2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C44H66O13Si — CID 134970268

About 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 134970268) has the molecular formula C44H66O13Si and a molecular weight of 831.09 g/mol. Its IUPAC name is 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
• PubChem CID: 134970268
• Molecular Formula: C44H66O13Si
• Molecular Weight: 831.09 g/mol
• Exact Mass: 830.43
• IUPAC Name: 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
• SMILES: COC(=O)C[C@@H]1O[C@@](C[C@@H]2C[C@H]([C@H](O)CC[C@@H]3C[C@H](CC(=O)O)OC(C)(C)O3)OC(C)(C)O2)(OC)C[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H66O13Si/c1-41(2,3)58(32-16-12-10-13-17-32,33-18-14-11-15-19-33)52-28-34-36(46)27-44(51-9,57-37(34)25-40(49)50-8)26-31-23-38(56-43(6,7)55-31)35(45)21-20-29-22-30(24-39(47)48)54-42(4,5)53-29/h10-19,29-31,34-38,45-46H,20-28H2,1-9H3,(H,47,48)/t29-,30-,31+,34-,35-,36+,37+,38-,44-/m1/s1
• InChIKey: UFWRWSBHDCTRAD-FEAOXRTCSA-N
• XLogP: 5.06
• TPSA: 168.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.09
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?

The IUPAC name of 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 134970268) is 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?

The canonical SMILES for 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is COC(=O)C[C@@H]1O[C@@](C[C@@H]2C[C@H]([C@H](O)CC[C@@H]3C[C@H](CC(=O)O)OC(C)(C)O3)OC(C)(C)O2)(OC)C[C@H](O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?

The InChIKey is UFWRWSBHDCTRAD-FEAOXRTCSA-N. The full InChI is InChI=1S/C44H66O13Si/c1-41(2,3)58(32-16-12-10-13-17-32,33-18-14-11-15-19-33)52-28-34-36(46)27-44(51-9,57-37(34)25-40(49)50-8)26-31-23-38(56-43(6,7)55-31)35(45)21-20-29-22-30(24-39(47)48)54-42(4,5)53-29/h10-19,29-31,34-38,45-46H,20-28H2,1-9H3,(H,47,48)/t29-,30-,31+,34-,35-,36+,37+,38-,44-/m1/s1.

What are the key properties of 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?

2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 831.09 g/mol, XLogP of 5.06, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6R)-6-[(3R)-3-[(4R,6S)-6-[[(2S,4S,5R,6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxy-6-(2-methoxy-2-oxoethyl)oxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-hydroxypropyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 134970268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).