methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

C25H26O9S — CID 134148701

About methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (PubChem CID 134148701) has the molecular formula C25H26O9S and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
• PubChem CID: 134148701
• Molecular Formula: C25H26O9S
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.13
• IUPAC Name: methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
• SMILES: COC(=O)C1(C)OC[C@H]2O[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
• InChI: InChI=1S/C25H26O9S/c1-15(26)31-21-20(33-22(27)16-10-6-4-7-11-16)19-18(14-30-25(2,34-19)24(28)29-3)32-23(21)35-17-12-8-5-9-13-17/h4-13,18-21,23H,14H2,1-3H3/t18-,19+,20+,21-,23+,25?/m1/s1
• InChIKey: UYIMHFBMILKTCN-WGDMYZMFSA-N
• XLogP: 2.97
• TPSA: 106.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

The IUPAC name of methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (CID 134148701) is methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.

What is the SMILES notation for methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

The canonical SMILES for methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is COC(=O)C1(C)OC[C@H]2O[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.

What is the InChIKey of methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

The InChIKey is UYIMHFBMILKTCN-WGDMYZMFSA-N. The full InChI is InChI=1S/C25H26O9S/c1-15(26)31-21-20(33-22(27)16-10-6-4-7-11-16)19-18(14-30-25(2,34-19)24(28)29-3)32-23(21)35-17-12-8-5-9-13-17/h4-13,18-21,23H,14H2,1-3H3/t18-,19+,20+,21-,23+,25?/m1/s1.

What are the key properties of methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is sourced from PubChem (CID 134148701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).