[(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

C29H30O8 — CID 66883141

About [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate

[(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (PubChem CID 66883141) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
• PubChem CID: 66883141
• Molecular Formula: C29H30O8
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.19
• IUPAC Name: [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@@H]1[C@@H](Oc2c(C)ccc3ccccc23)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O
• InChI: InChI=1S/C29H30O8/c1-17-12-14-19-8-6-7-11-21(19)24(17)36-26-25-22(16-33-29(37-25)20-9-4-3-5-10-20)34-28(32)27(26)35-23(31)15-13-18(2)30/h3-12,14,22,25-29,32H,13,15-16H2,1-2H3/t22-,25-,26+,27-,28-,29?/m1/s1
• InChIKey: WWCHQIVCUIVZEL-DBZUCLSXSA-N
• XLogP: 4.01
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The IUPAC name of [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate (CID 66883141) is [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate.

What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The canonical SMILES for [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](Oc2c(C)ccc3ccccc23)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1O.

What is the InChIKey of [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

The InChIKey is WWCHQIVCUIVZEL-DBZUCLSXSA-N. The full InChI is InChI=1S/C29H30O8/c1-17-12-14-19-8-6-7-11-21(19)24(17)36-26-25-22(16-33-29(37-25)20-9-4-3-5-10-20)34-28(32)27(26)35-23(31)15-13-18(2)30/h3-12,14,22,25-29,32H,13,15-16H2,1-2H3/t22-,25-,26+,27-,28-,29?/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate?

[(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate has a molecular weight of 506.55 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aR)-6-hydroxy-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate is sourced from PubChem (CID 66883141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).