[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate

C26H40N2O4S2 — CID 11866671

About [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate

[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11866671) has the molecular formula C26H40N2O4S2 and a molecular weight of 508.75 g/mol. Its IUPAC name is [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11866671
• Molecular Formula: C26H40N2O4S2
• Molecular Weight: 508.75 g/mol
• Exact Mass: 508.24
• IUPAC Name: [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C[C@H](C(=O)N1CCSCC1)[C@H]1CC[C@@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
• InChI: InChI=1S/C26H40N2O4S2/c1-15(23(30)28-9-11-33-12-10-28)17-7-8-26(6)13-18-21(16(2)20(26)22(17)29)27-19(34-18)14-32-24(31)25(3,4)5/h15-17,20,22,29H,7-14H2,1-6H3/t15-,16-,17+,20+,22-,26-/m0/s1
• InChIKey: DKEGCSOGJRQLDS-MRAHTYGOSA-N
• XLogP: 4.50
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 11866671) is [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate is C[C@H](C(=O)N1CCSCC1)[C@H]1CC[C@@]2(C)Cc3sc(COC(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O.

What is the InChIKey of [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is DKEGCSOGJRQLDS-MRAHTYGOSA-N. The full InChI is InChI=1S/C26H40N2O4S2/c1-15(23(30)28-9-11-33-12-10-28)17-7-8-26(6)13-18-21(16(2)20(26)22(17)29)27-19(34-18)14-32-24(31)25(3,4)5/h15-17,20,22,29H,7-14H2,1-6H3/t15-,16-,17+,20+,22-,26-/m0/s1.

What are the key properties of [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate?

[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 508.75 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11866671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).