2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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

C42H49NO11S — CID 10509435

About 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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 10509435) has the molecular formula C42H49NO11S and a molecular weight of 775.92 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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: 10509435
• Molecular Formula: C42H49NO11S
• Molecular Weight: 775.92 g/mol
• Exact Mass: 775.30
• IUPAC Name: 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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: C=CCO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@H](N3C(=O)c4ccccc4C3=O)[C@H](SCC)O[C@@H]2COCc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]12
• InChI: InChI=1S/C42H49NO11S/c1-5-21-48-37-33(44)40(51-31-25-50-42(3,4)54-35(31)37)53-34-30(24-47-22-26-15-9-7-10-16-26)52-41(55-6-2)32(36(34)49-23-27-17-11-8-12-18-27)43-38(45)28-19-13-14-20-29(28)39(43)46/h5,7-20,30-37,40-41,44H,1,6,21-25H2,2-4H3/t30-,31-,32+,33+,34-,35-,36-,37-,40+,41+/m1/s1
• InChIKey: GLLBJQLEWDOOSU-SXUADQHPSA-N
• XLogP: 5.13
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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 10509435) is 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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 C=CCO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@H](N3C(=O)c4ccccc4C3=O)[C@H](SCC)O[C@@H]2COCc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]12.

What is the InChIKey of 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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 GLLBJQLEWDOOSU-SXUADQHPSA-N. The full InChI is InChI=1S/C42H49NO11S/c1-5-21-48-37-33(44)40(51-31-25-50-42(3,4)54-35(31)37)53-34-30(24-47-22-26-15-9-7-10-16-26)52-41(55-6-2)32(36(34)49-23-27-17-11-8-12-18-27)43-38(45)28-19-13-14-20-29(28)39(43)46/h5,7-20,30-37,40-41,44H,1,6,21-25H2,2-4H3/t30-,31-,32+,33+,34-,35-,36-,37-,40+,41+/m1/s1.

What are the key properties of 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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 775.92 g/mol, XLogP of 5.13, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R,5S,6R)-5-[[(4aR,6S,7S,8R,8aR)-7-hydroxy-2,2-dimethyl-8-prop-2-enoxy-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 10509435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).