[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

C26H33NO6S — CID 152789231

About [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (PubChem CID 152789231) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
• PubChem CID: 152789231
• Molecular Formula: C26H33NO6S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.20
• IUPAC Name: [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
• SMILES: CCC[C@@H](Oc1ccc(C)cc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C26H33NO6S/c1-7-8-21(33-20-11-9-16(2)10-12-20)18(4)31-26(29)17(3)15-23(34)24-25(32-19(5)28)22(30-6)13-14-27-24/h9-14,17-18,21H,7-8,15H2,1-6H3/t17-,18+,21-/m1/s1
• InChIKey: SEBHKHFCHMKIPW-LVCYWYKZSA-N
• XLogP: 5.25
• TPSA: 83.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The IUPAC name of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (CID 152789231) is [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

What is the SMILES notation for [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The canonical SMILES for [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is CCC[C@@H](Oc1ccc(C)cc1)[C@H](C)OC(=O)[C@H](C)CC(=S)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The InChIKey is SEBHKHFCHMKIPW-LVCYWYKZSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-7-8-21(33-20-11-9-16(2)10-12-20)18(4)31-26(29)17(3)15-23(34)24-25(32-19(5)28)22(30-6)13-14-27-24/h9-14,17-18,21H,7-8,15H2,1-6H3/t17-,18+,21-/m1/s1.

What are the key properties of [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

[(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate has a molecular weight of 487.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-(4-methylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is sourced from PubChem (CID 152789231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).