[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate

C44H52N2O18Si — CID 23251744

About [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate (PubChem CID 23251744) has the molecular formula C44H52N2O18Si and a molecular weight of 924.98 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate
• PubChem CID: 23251744
• Molecular Formula: C44H52N2O18Si
• Molecular Weight: 924.98 g/mol
• Exact Mass: 924.30
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C44H52N2O18Si/c1-21(47)58-34-30(64-43(62-25(5)51)33(37(34)61-24(4)50)46-40(54)28-17-13-14-18-29(28)41(46)55)19-56-42-32(45-38(52)26-15-11-12-16-27(26)39(45)53)36(60-23(3)49)35(59-22(2)48)31(63-42)20-57-65(9,10)44(6,7)8/h11-18,30-37,42-43H,19-20H2,1-10H3/t30-,31-,32-,33-,34-,35-,36-,37-,42-,43-/m1/s1
• InChIKey: YPQYGIAXPWVULJ-LIDNQTORSA-N
• XLogP: 3.09
• TPSA: 243.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.98
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate (CID 23251744) is [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate?

The InChIKey is YPQYGIAXPWVULJ-LIDNQTORSA-N. The full InChI is InChI=1S/C44H52N2O18Si/c1-21(47)58-34-30(64-43(62-25(5)51)33(37(34)61-24(4)50)46-40(54)28-17-13-14-18-29(28)41(46)55)19-56-42-32(45-38(52)26-15-11-12-16-27(26)39(45)53)36(60-23(3)49)35(59-22(2)48)31(63-42)20-57-65(9,10)44(6,7)8/h11-18,30-37,42-43H,19-20H2,1-10H3/t30-,31-,32-,33-,34-,35-,36-,37-,42-,43-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate?

[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate has a molecular weight of 924.98 g/mol, XLogP of 3.09, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate is sourced from PubChem (CID 23251744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).