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

C21H19NO7 — CID 15089238

IUPAC2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O
InChIInChI=1S/C21H19NO7/c23-16-15(22-18(24)12-8-4-5-9-13(12)19(22)25)20(26)28-14-10-27-21(29-17(14)16)11-6-2-1-3-7-11/h1-9,14-17,20-21,23,26H,10H2/t14-,15-,16-,17-,20-,21?/m1/s1
InChIKeyDMEOWHRKCCUBGK-HHRAYNBLSA-N
MW397.38 g/mol
LogP0.84
Rot. Bonds2

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

2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 15089238) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-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,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
PubChem CID15089238
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O
InChIInChI=1S/C21H19NO7/c23-16-15(22-18(24)12-8-4-5-9-13(12)19(22)25)20(26)28-14-10-27-21(29-17(14)16)11-6-2-1-3-7-11/h1-9,14-17,20-21,23,26H,10H2/t14-,15-,16-,17-,20-,21?/m1/s1
InChIKeyDMEOWHRKCCUBGK-HHRAYNBLSA-N
XLogP0.84
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,6R,7R,8R,8aS)-6,8-dihydroxy-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,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 15089238) is 2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-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,6R,7R,8R,8aS)-6,8-dihydroxy-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,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O.
What is the InChIKey of 2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The InChIKey is DMEOWHRKCCUBGK-HHRAYNBLSA-N. The full InChI is InChI=1S/C21H19NO7/c23-16-15(22-18(24)12-8-4-5-9-13(12)19(22)25)20(26)28-14-10-27-21(29-17(14)16)11-6-2-1-3-7-11/h1-9,14-17,20-21,23,26H,10H2/t14-,15-,16-,17-,20-,21?/m1/s1.
What are the key properties of 2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-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 397.38 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-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 15089238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).