7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one

C47H58O15S6 — CID 167152544

About 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one

7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one (PubChem CID 167152544) has the molecular formula C47H58O15S6 and a molecular weight of 1055.37 g/mol. Its IUPAC name is 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one.

Molecular Properties

• Compound Name: 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one
• PubChem CID: 167152544
• Molecular Formula: C47H58O15S6
• Molecular Weight: 1055.37 g/mol
• Exact Mass: 1054.21
• IUPAC Name: 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one
• SMILES: CCSC1CCC2=C(SC3C(O2)OC(C)C(OC(SC2CC(CC4OC5OC6=C(SC5C(O)C4O)C(=O)CCC6SCC)C(=O)C4=C2OC2OC(C)C(O)C(O)C2S4)c2ccccc2)C3O)C1=O
• InChI: InChI=1S/C47H58O15S6/c1-5-63-25-15-13-23-39(31(25)52)67-43-34(55)35(19(4)57-44(43)58-23)62-47(20-10-8-7-9-11-20)65-27-17-21(29(50)40-37(27)61-45-41(68-40)32(53)28(49)18(3)56-45)16-24-30(51)33(54)42-46(59-24)60-36-26(64-6-2)14-12-22(48)38(36)66-42/h7-11,18-19,21,24-28,30,32-35,41-47,49,51,53-55H,5-6,12-17H2,1-4H3
• InChIKey: JYAFXGSVYQUWDF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 216.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.37
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one?

The IUPAC name of 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one (CID 167152544) is 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one.

What is the SMILES notation for 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one?

The canonical SMILES for 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one is CCSC1CCC2=C(SC3C(O2)OC(C)C(OC(SC2CC(CC4OC5OC6=C(SC5C(O)C4O)C(=O)CCC6SCC)C(=O)C4=C2OC2OC(C)C(O)C(O)C2S4)c2ccccc2)C3O)C1=O.

What is the InChIKey of 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one?

The InChIKey is JYAFXGSVYQUWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58O15S6/c1-5-63-25-15-13-23-39(31(25)52)67-43-34(55)35(19(4)57-44(43)58-23)62-47(20-10-8-7-9-11-20)65-27-17-21(29(50)40-37(27)61-45-41(68-40)32(53)28(49)18(3)56-45)16-24-30(51)33(54)42-46(59-24)60-36-26(64-6-2)14-12-22(48)38(36)66-42/h7-11,18-19,21,24-28,30,32-35,41-47,49,51,53-55H,5-6,12-17H2,1-4H3.

What are the key properties of 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one?

7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one has a molecular weight of 1055.37 g/mol, XLogP of 5.17, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(9-ethylsulfanyl-3,4-dihydroxy-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-2-yl)methyl]-9-[(7-ethylsulfanyl-4-hydroxy-2-methyl-6-oxo-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-3-yl)oxy-phenylmethyl]sulfanyl-3,4-dihydroxy-2-methyl-2,3,4,4a,7,8,9,10a-octahydropyrano[2,3-b][1,4]benzoxathiin-6-one is sourced from PubChem (CID 167152544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).