2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C46H51NO11S — CID 102242511

About 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 102242511) has the molecular formula C46H51NO11S and a molecular weight of 825.98 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• PubChem CID: 102242511
• Molecular Formula: C46H51NO11S
• Molecular Weight: 825.98 g/mol
• Exact Mass: 825.32
• IUPAC Name: 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
• SMILES: CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C46H51NO11S/c1-4-59-45-36(47-42(49)32-22-14-15-23-33(32)43(47)50)40(52-25-30-18-10-6-11-19-30)38(34(56-45)27-51-24-29-16-8-5-9-17-29)57-44-37(48)41(53-26-31-20-12-7-13-21-31)39-35(55-44)28-54-46(2,3)58-39/h5-23,34-41,44-45,48H,4,24-28H2,1-3H3/t34-,35-,36-,37+,38-,39-,40-,41-,44+,45+/m1/s1
• InChIKey: IYXJWBNQEQLQIL-CKMNYNCUSA-N
• XLogP: 6.14
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.98
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 102242511) is 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(C)(C)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

The InChIKey is IYXJWBNQEQLQIL-CKMNYNCUSA-N. The full InChI is InChI=1S/C46H51NO11S/c1-4-59-45-36(47-42(49)32-22-14-15-23-33(32)43(47)50)40(52-25-30-18-10-6-11-19-30)38(34(56-45)27-51-24-29-16-8-5-9-17-29)57-44-37(48)41(53-26-31-20-12-7-13-21-31)39-35(55-44)28-54-46(2,3)58-39/h5-23,34-41,44-45,48H,4,24-28H2,1-3H3/t34-,35-,36-,37+,38-,39-,40-,41-,44+,45+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?

2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 825.98 g/mol, XLogP of 6.14, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 102242511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).