1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C25H39NO8S — CID 145119136

About 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145119136) has the molecular formula C25H39NO8S and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 145119136
• Molecular Formula: C25H39NO8S
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.24
• IUPAC Name: 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CC(OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(S)CCC1C)C1CC2CCC(O)C(O)C2C1
• InChI: InChI=1S/C25H39NO8S/c1-13-6-9-20(35)34-25(13,32)22(29)23(30)26-10-4-3-5-18(26)24(31)33-14(2)16-11-15-7-8-19(27)21(28)17(15)12-16/h13-21,27-28,32,35H,3-12H2,1-2H3
• InChIKey: GJLBUJOENNQECX-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 133.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145119136) is 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CC(OC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(S)CCC1C)C1CC2CCC(O)C(O)C2C1.

What is the InChIKey of 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is GJLBUJOENNQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO8S/c1-13-6-9-20(35)34-25(13,32)22(29)23(30)26-10-4-3-5-18(26)24(31)33-14(2)16-11-15-7-8-19(27)21(28)17(15)12-16/h13-21,27-28,32,35H,3-12H2,1-2H3.

What are the key properties of 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?

1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 513.65 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145119136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).