tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate

C25H46N2O12 — CID 91372802

About tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate

tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate (PubChem CID 91372802) has the molecular formula C25H46N2O12 and a molecular weight of 566.65 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate
• PubChem CID: 91372802
• Molecular Formula: C25H46N2O12
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.31
• IUPAC Name: tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate
• SMILES: CC1CC(C)C(C2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(NC(=O)OC(C)(C)C)C1O
• InChI: InChI=1S/C25H46N2O12/c1-9-6-10(2)21(17(31)13(9)22-20(34)19(33)16(30)11(7-26)36-22)38-23-18(32)14(15(29)12(8-28)37-23)27-24(35)39-25(3,4)5/h9-23,28-34H,6-8,26H2,1-5H3,(H,27,35)
• InChIKey: HEXGKBMQAXOWFH-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 233.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate (CID 91372802) is tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate is CC1CC(C)C(C2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(NC(=O)OC(C)(C)C)C1O.

What is the InChIKey of tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

The InChIKey is HEXGKBMQAXOWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O12/c1-9-6-10(2)21(17(31)13(9)22-20(34)19(33)16(30)11(7-26)36-22)38-23-18(32)14(15(29)12(8-28)37-23)27-24(35)39-25(3,4)5/h9-23,28-34H,6-8,26H2,1-5H3,(H,27,35).

What are the key properties of tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate?

tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate has a molecular weight of 566.65 g/mol, XLogP of -2.83, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]-2-hydroxy-4,6-dimethylcyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]carbamate is sourced from PubChem (CID 91372802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).