O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate

C21H40O3S2 — CID 57326635

About O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate

O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate (PubChem CID 57326635) has the molecular formula C21H40O3S2 and a molecular weight of 404.68 g/mol. Its IUPAC name is O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate
• PubChem CID: 57326635
• Molecular Formula: C21H40O3S2
• Molecular Weight: 404.68 g/mol
• Exact Mass: 404.24
• IUPAC Name: O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate
• SMILES: CSC(=S)O[C@H]([C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C)[C@@H](C)C[C@@H](C)CC(C)C
• InChI: InChI=1S/C21H40O3S2/c1-13(2)10-14(3)11-15(4)18(23-20(25)26-9)17(6)19-16(5)12-22-21(7,8)24-19/h13-19H,10-12H2,1-9H3/t14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: HKLAKPNAAXWDNV-DYKIIFRCSA-N
• XLogP: 6.15
• TPSA: 27.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate?

The IUPAC name of O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate (CID 57326635) is O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate?

The canonical SMILES for O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate is CSC(=S)O[C@H]([C@H](C)[C@H]1OC(C)(C)OC[C@@H]1C)[C@@H](C)C[C@@H](C)CC(C)C.

What is the InChIKey of O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate?

The InChIKey is HKLAKPNAAXWDNV-DYKIIFRCSA-N. The full InChI is InChI=1S/C21H40O3S2/c1-13(2)10-14(3)11-15(4)18(23-20(25)26-9)17(6)19-16(5)12-22-21(7,8)24-19/h13-19H,10-12H2,1-9H3/t14-,15-,16-,17-,18-,19-/m0/s1.

What are the key properties of O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate?

O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate has a molecular weight of 404.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 57326635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).