(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C28H29NO8 — CID 134864765

About (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134864765) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 134864765
• Molecular Formula: C28H29NO8
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.19
• IUPAC Name: (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H29NO8/c1-32-28-26(34-17-20-12-14-22(15-13-20)29(30)31)25(33-16-19-8-4-2-5-9-19)24-23(36-28)18-35-27(37-24)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23?,24-,25?,26?,27?,28+/m1/s1
• InChIKey: JAYQKYMAFCWCCY-UFKOBUODSA-N
• XLogP: 4.55
• TPSA: 98.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134864765) is (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is JAYQKYMAFCWCCY-UFKOBUODSA-N. The full InChI is InChI=1S/C28H29NO8/c1-32-28-26(34-17-20-12-14-22(15-13-20)29(30)31)25(33-16-19-8-4-2-5-9-19)24-23(36-28)18-35-27(37-24)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23?,24-,25?,26?,27?,28+/m1/s1.

What are the key properties of (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 507.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8aR)-6-methoxy-7-[(4-nitrophenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134864765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).