N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C30H29NO7 — CID 124833412

About N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 124833412) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• PubChem CID: 124833412
• Molecular Formula: C30H29NO7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O
• InChI: InChI=1S/C30H29NO7/c1-19(32)31-26-27(34)28-25(18-35-29(38-28)22-10-6-3-7-11-22)37-30(26)36-23-15-12-20(13-16-23)14-17-24(33)21-8-4-2-5-9-21/h2-17,25-30,34H,18H2,1H3,(H,31,32)/b17-14+/t25-,26+,27+,28-,29+,30-/m1/s1
• InChIKey: MTSSSIQPVBHNCJ-XHKBSZINSA-N
• XLogP: 3.67
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The IUPAC name of N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 124833412) is N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

What is the SMILES notation for N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The canonical SMILES for N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]1O.

What is the InChIKey of N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The InChIKey is MTSSSIQPVBHNCJ-XHKBSZINSA-N. The full InChI is InChI=1S/C30H29NO7/c1-19(32)31-26-27(34)28-25(18-35-29(38-28)22-10-6-3-7-11-22)37-30(26)36-23-15-12-20(13-16-23)14-17-24(33)21-8-4-2-5-9-21/h2-17,25-30,34H,18H2,1H3,(H,31,32)/b17-14+/t25-,26+,27+,28-,29+,30-/m1/s1.

What are the key properties of N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 515.56 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 124833412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).