[(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C27H36O12S — CID 10555313

About [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 10555313) has the molecular formula C27H36O12S and a molecular weight of 584.64 g/mol. Its IUPAC name is [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
• PubChem CID: 10555313
• Molecular Formula: C27H36O12S
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.19
• IUPAC Name: [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
• SMILES: CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@]2(C)O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3O2)[C@H]1O
• InChI: InChI=1S/C27H36O12S/c1-6-40-26-18(30)21(20-17(35-26)12-31-24(36-20)16-10-8-7-9-11-16)37-27(5)38-23-22(34-15(4)29)19(33-14(3)28)13(2)32-25(23)39-27/h7-11,13,17-26,30H,6,12H2,1-5H3/t13-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26-,27-/m0/s1
• InChIKey: AIHAHIYQAMVEMC-NGQKQESHSA-N
• XLogP: 2.02
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

The IUPAC name of [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 10555313) is [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

What is the SMILES notation for [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

The canonical SMILES for [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CCS[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@]2(C)O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3O2)[C@H]1O.

What is the InChIKey of [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

The InChIKey is AIHAHIYQAMVEMC-NGQKQESHSA-N. The full InChI is InChI=1S/C27H36O12S/c1-6-40-26-18(30)21(20-17(35-26)12-31-24(36-20)16-10-8-7-9-11-16)37-27(5)38-23-22(34-15(4)29)19(33-14(3)28)13(2)32-25(23)39-27/h7-11,13,17-26,30H,6,12H2,1-5H3/t13-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26-,27-/m0/s1.

What are the key properties of [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

[(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 584.64 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aR,5S,6S,7R,7aR)-2-[[(2R,4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 10555313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).