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

C29H30O8 — CID 102239271

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

[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate (PubChem CID 102239271) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
• PubChem CID: 102239271
• Molecular Formula: C29H30O8
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.19
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30O8/c1-31-28-26(37-29(30)34-18-21-13-7-3-8-14-21)25(32-17-20-11-5-2-6-12-20)24-23(35-28)19-33-27(36-24)22-15-9-4-10-16-22/h2-16,23-28H,17-19H2,1H3/t23-,24-,25+,26-,27?,28+/m1/s1
• InChIKey: JBOAPQBXPKETJR-GUONBBAESA-N
• XLogP: 4.78
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate (CID 102239271) is [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate.

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

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OC(=O)OCc1ccccc1.

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

The InChIKey is JBOAPQBXPKETJR-GUONBBAESA-N. The full InChI is InChI=1S/C29H30O8/c1-31-28-26(37-29(30)34-18-21-13-7-3-8-14-21)25(32-17-20-11-5-2-6-12-20)24-23(35-28)19-33-27(36-24)22-15-9-4-10-16-22/h2-16,23-28H,17-19H2,1H3/t23-,24-,25+,26-,27?,28+/m1/s1.

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

[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate has a molecular weight of 506.55 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate is sourced from PubChem (CID 102239271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).