O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate

C18H22O6S4 — CID 177460746

About O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate

O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate (PubChem CID 177460746) has the molecular formula C18H22O6S4 and a molecular weight of 462.64 g/mol. Its IUPAC name is O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate
• PubChem CID: 177460746
• Molecular Formula: C18H22O6S4
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.03
• IUPAC Name: O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=S)SC)[C@H]1OC(=S)SC
• InChI: InChI=1S/C18H22O6S4/c1-19-16-14(24-18(26)28-3)13(23-17(25)27-2)12-11(21-16)9-20-15(22-12)10-7-5-4-6-8-10/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14-,15?,16+/m1/s1
• InChIKey: YQPXNPQGFIRGJL-FDYOVCMSSA-N
• XLogP: 3.54
• TPSA: 55.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate?

The IUPAC name of O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate (CID 177460746) is O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate?

The canonical SMILES for O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=S)SC)[C@H]1OC(=S)SC.

What is the InChIKey of O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate?

The InChIKey is YQPXNPQGFIRGJL-FDYOVCMSSA-N. The full InChI is InChI=1S/C18H22O6S4/c1-19-16-14(24-18(26)28-3)13(23-17(25)27-2)12-11(21-16)9-20-15(22-12)10-7-5-4-6-8-10/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14-,15?,16+/m1/s1.

What are the key properties of O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate?

O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate has a molecular weight of 462.64 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfanylcarbothioyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 177460746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).