tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate

C31H36ClNO9 — CID 156840329

About tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate

tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate (PubChem CID 156840329) has the molecular formula C31H36ClNO9 and a molecular weight of 602.08 g/mol. Its IUPAC name is tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate
• PubChem CID: 156840329
• Molecular Formula: C31H36ClNO9
• Molecular Weight: 602.08 g/mol
• Exact Mass: 601.21
• IUPAC Name: tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate
• SMILES: CN1CC[C@H](c2c(O)cc(OC(=O)OC(C)(C)C)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C31H36ClNO9/c1-30(2,3)41-28(36)39-23-15-20(34)25(18-12-13-33(7)16-24(18)40-29(37)42-31(4,5)6)27-26(23)21(35)14-22(38-27)17-10-8-9-11-19(17)32/h8-11,14-15,18,24,34H,12-13,16H2,1-7H3/t18-,24+/m0/s1
• InChIKey: JRJFRSSMBHQQEB-MHECFPHRSA-N
• XLogP: 6.87
• TPSA: 124.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.08
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate?

The IUPAC name of tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate (CID 156840329) is tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate.

What is the SMILES notation for tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate?

The canonical SMILES for tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate is CN1CC[C@H](c2c(O)cc(OC(=O)OC(C)(C)C)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](OC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate?

The InChIKey is JRJFRSSMBHQQEB-MHECFPHRSA-N. The full InChI is InChI=1S/C31H36ClNO9/c1-30(2,3)41-28(36)39-23-15-20(34)25(18-12-13-33(7)16-24(18)40-29(37)42-31(4,5)6)27-26(23)21(35)14-22(38-27)17-10-8-9-11-19(17)32/h8-11,14-15,18,24,34H,12-13,16H2,1-7H3/t18-,24+/m0/s1.

What are the key properties of tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate?

tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate has a molecular weight of 602.08 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-1-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidin-4-yl]-4-oxochromen-5-yl] carbonate is sourced from PubChem (CID 156840329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).