[(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate

C27H36O12S — CID 11296212

About [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 11296212) has the molecular formula C27H36O12S and a molecular weight of 584.64 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
• PubChem CID: 11296212
• Molecular Formula: C27H36O12S
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.19
• IUPAC Name: [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2SC(C)C)OC[C@H]1OC(C)=O
• InChI: InChI=1S/C27H36O12S/c1-13(2)40-27-23(20(31)21-18(37-27)11-32-25(38-21)17-9-7-6-8-10-17)39-26-24(36-16(5)30)22(35-15(4)29)19(12-33-26)34-14(3)28/h6-10,13,18-27,31H,11-12H2,1-5H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+/m1/s1
• InChIKey: OTIGQCBBVKJOKH-VESFIIBCSA-N
• XLogP: 1.86
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate (CID 11296212) is [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2SC(C)C)OC[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?

The InChIKey is OTIGQCBBVKJOKH-VESFIIBCSA-N. The full InChI is InChI=1S/C27H36O12S/c1-13(2)40-27-23(20(31)21-18(37-27)11-32-25(38-21)17-9-7-6-8-10-17)39-26-24(36-16(5)30)22(35-15(4)29)19(12-33-26)34-14(3)28/h6-10,13,18-27,31H,11-12H2,1-5H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+/m1/s1.

What are the key properties of [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?

[(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 584.64 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-6-[[(2R,4aR,6S,7R,8S,8aR)-8-hydroxy-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 11296212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).