tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate

C20H28N2O9 — CID 90742224

About tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate

tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate (PubChem CID 90742224) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate
• PubChem CID: 90742224
• Molecular Formula: C20H28N2O9
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.18
• IUPAC Name: tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate
• SMILES: CNC(=O)c1c(C2CC(O)C(O)C(O)C2NC(=O)OC(C)(C)C)cc2c(c1O)OCO2
• InChI: InChI=1S/C20H28N2O9/c1-20(2,3)31-19(28)22-13-9(5-10(23)14(24)16(13)26)8-6-11-17(30-7-29-11)15(25)12(8)18(27)21-4/h6,9-10,13-14,16,23-26H,5,7H2,1-4H3,(H,21,27)(H,22,28)
• InChIKey: VIKFYGYQNGOVCX-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 166.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate (CID 90742224) is tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate is CNC(=O)c1c(C2CC(O)C(O)C(O)C2NC(=O)OC(C)(C)C)cc2c(c1O)OCO2.

What is the InChIKey of tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate?

The InChIKey is VIKFYGYQNGOVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O9/c1-20(2,3)31-19(28)22-13-9(5-10(23)14(24)16(13)26)8-6-11-17(30-7-29-11)15(25)12(8)18(27)21-4/h6,9-10,13-14,16,23-26H,5,7H2,1-4H3,(H,21,27)(H,22,28).

What are the key properties of tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate?

tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate has a molecular weight of 440.45 g/mol, XLogP of -0.06, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2,3,4-trihydroxy-6-[7-hydroxy-6-(methylcarbamoyl)-1,3-benzodioxol-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 90742224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).