bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate

C36H38O14 — CID 15747822

About bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate

bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate (PubChem CID 15747822) has the molecular formula C36H38O14 and a molecular weight of 694.69 g/mol. Its IUPAC name is bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate
• PubChem CID: 15747822
• Molecular Formula: C36H38O14
• Molecular Weight: 694.69 g/mol
• Exact Mass: 694.23
• IUPAC Name: bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)c1ccccc1C(=O)O[C@H]1[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O
• InChI: InChI=1S/C36H38O14/c1-41-35-29(25(37)27-23(45-35)17-43-33(49-27)19-11-5-3-6-12-19)47-31(39)21-15-9-10-16-22(21)32(40)48-30-26(38)28-24(46-36(30)42-2)18-44-34(50-28)20-13-7-4-8-14-20/h3-16,23-30,33-38H,17-18H2,1-2H3/t23-,24-,25+,26+,27-,28-,29-,30-,33?,34?,35+,36+/m1/s1
• InChIKey: GOFDPDAMUAPELQ-YUTCDJAGSA-N
• XLogP: 2.43
• TPSA: 166.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.69
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate?

The IUPAC name of bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate (CID 15747822) is bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate.

What is the SMILES notation for bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate?

The canonical SMILES for bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(=O)c1ccccc1C(=O)O[C@H]1[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1O.

What is the InChIKey of bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate?

The InChIKey is GOFDPDAMUAPELQ-YUTCDJAGSA-N. The full InChI is InChI=1S/C36H38O14/c1-41-35-29(25(37)27-23(45-35)17-43-33(49-27)19-11-5-3-6-12-19)47-31(39)21-15-9-10-16-22(21)32(40)48-30-26(38)28-24(46-36(30)42-2)18-44-34(50-28)20-13-7-4-8-14-20/h3-16,23-30,33-38H,17-18H2,1-2H3/t23-,24-,25+,26+,27-,28-,29-,30-,33?,34?,35+,36+/m1/s1.

What are the key properties of bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate?

bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate has a molecular weight of 694.69 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 15747822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).