(4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C31H32N2O7 — CID 122212391

About (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 122212391) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 122212391
• Molecular Formula: C31H32N2O7
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: C=CCOc1ccc(/N=N/c2ccc(O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@@H]3OCC=C)cc2)cc1
• InChI: InChI=1S/C31H32N2O7/c1-3-18-35-24-14-10-22(11-15-24)32-33-23-12-16-25(17-13-23)38-31-29(36-19-4-2)27(34)28-26(39-31)20-37-30(40-28)21-8-6-5-7-9-21/h3-17,26-31,34H,1-2,18-20H2/b33-32+/t26-,27+,28-,29+,30?,31+/m1/s1
• InChIKey: UGMIMZCJOKDYOR-SSXZTWGYSA-N
• XLogP: 5.82
• TPSA: 100.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 122212391) is (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C=CCOc1ccc(/N=N/c2ccc(O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@@H]3OCC=C)cc2)cc1.

What is the InChIKey of (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is UGMIMZCJOKDYOR-SSXZTWGYSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-3-18-35-24-14-10-22(11-15-24)32-33-23-12-16-25(17-13-23)38-31-29(36-19-4-2)27(34)28-26(39-31)20-37-30(40-28)21-8-6-5-7-9-21/h3-17,26-31,34H,1-2,18-20H2/b33-32+/t26-,27+,28-,29+,30?,31+/m1/s1.

What are the key properties of (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 544.60 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7S,8S,8aS)-2-phenyl-7-prop-2-enoxy-6-[4-[(4-prop-2-enoxyphenyl)diazenyl]phenoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 122212391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).