2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde

C23H26O6 — CID 12068096

About 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde

2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde (PubChem CID 12068096) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde
• PubChem CID: 12068096
• Molecular Formula: C23H26O6
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.17
• IUPAC Name: 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1CC=O
• InChI: InChI=1S/C23H26O6/c1-25-23-18(12-13-24)20(26-14-16-8-4-2-5-9-16)21-19(28-23)15-27-22(29-21)17-10-6-3-7-11-17/h2-11,13,18-23H,12,14-15H2,1H3/t18-,19+,20-,21+,22?,23-/m0/s1
• InChIKey: XJGPNUMFUPKHTG-YINJNCFMSA-N
• XLogP: 3.26
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde (CID 12068096) is 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde.

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

The canonical SMILES for 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1CC=O.

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

The InChIKey is XJGPNUMFUPKHTG-YINJNCFMSA-N. The full InChI is InChI=1S/C23H26O6/c1-25-23-18(12-13-24)20(26-14-16-8-4-2-5-9-16)21-19(28-23)15-27-22(29-21)17-10-6-3-7-11-17/h2-11,13,18-23H,12,14-15H2,1H3/t18-,19+,20-,21+,22?,23-/m0/s1.

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

2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde has a molecular weight of 398.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetaldehyde is sourced from PubChem (CID 12068096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).