2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

C28H25NO8 — CID 68719463

IUPAC2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H25NO8/c1-33-17-11-13-18(14-12-17)35-28-22(29-25(31)19-9-5-6-10-20(19)26(29)32)23(30)24-21(36-28)15-34-27(37-24)16-7-3-2-4-8-16/h2-14,21-24,27-28,30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1
InChIKeySHSWKRFHEJOKLK-XSVWMRDFSA-N
MW503.51 g/mol
LogP2.94
Rot. Bonds5

About 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 68719463) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
PubChem CID68719463
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Name2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCOc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H25NO8/c1-33-17-11-13-18(14-12-17)35-28-22(29-25(31)19-9-5-6-10-20(19)26(29)32)23(30)24-21(36-28)15-34-27(37-24)16-7-3-2-4-8-16/h2-14,21-24,27-28,30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1
InChIKeySHSWKRFHEJOKLK-XSVWMRDFSA-N
XLogP2.94
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 68719463) is 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is COc1ccc(O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The InChIKey is SHSWKRFHEJOKLK-XSVWMRDFSA-N. The full InChI is InChI=1S/C28H25NO8/c1-33-17-11-13-18(14-12-17)35-28-22(29-25(31)19-9-5-6-10-20(19)26(29)32)23(30)24-21(36-28)15-34-27(37-24)16-7-3-2-4-8-16/h2-14,21-24,27-28,30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1.
What are the key properties of 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione has a molecular weight of 503.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 68719463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).