[4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate

C28H44N2O9 — CID 23525505

IUPAC[4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCC(O)C(O)Cc1cnc(C(O)C(O)C(O)COC(=O)CC2CCCCC2)cn1
InChIInChI=1S/C28H44N2O9/c31-22(23(32)16-38-25(34)11-18-7-3-1-4-8-18)13-20-14-30-21(15-29-20)27(36)28(37)24(33)17-39-26(35)12-19-9-5-2-6-10-19/h14-15,18-19,22-24,27-28,31-33,36-37H,1-13,16-17H2
InChIKeyFEXNGURHDIRNDZ-UHFFFAOYSA-N
MW552.67 g/mol
LogP1.52
Rot. Bonds14

About [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate

[4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate (PubChem CID 23525505) has the molecular formula C28H44N2O9 and a molecular weight of 552.67 g/mol. Its IUPAC name is [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate.

Molecular Properties

Compound Name[4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate
PubChem CID23525505
Molecular FormulaC28H44N2O9
Molecular Weight552.67 g/mol
Exact Mass552.30
IUPAC Name[4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCC(O)C(O)Cc1cnc(C(O)C(O)C(O)COC(=O)CC2CCCCC2)cn1
InChIInChI=1S/C28H44N2O9/c31-22(23(32)16-38-25(34)11-18-7-3-1-4-8-18)13-20-14-30-21(15-29-20)27(36)28(37)24(33)17-39-26(35)12-19-9-5-2-6-10-19/h14-15,18-19,22-24,27-28,31-33,36-37H,1-13,16-17H2
InChIKeyFEXNGURHDIRNDZ-UHFFFAOYSA-N
XLogP1.52
TPSA179.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate?
The IUPAC name of [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate (CID 23525505) is [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate.
What is the SMILES notation for [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate?
The canonical SMILES for [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate is O=C(CC1CCCCC1)OCC(O)C(O)Cc1cnc(C(O)C(O)C(O)COC(=O)CC2CCCCC2)cn1.
What is the InChIKey of [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate?
The InChIKey is FEXNGURHDIRNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O9/c31-22(23(32)16-38-25(34)11-18-7-3-1-4-8-18)13-20-14-30-21(15-29-20)27(36)28(37)24(33)17-39-26(35)12-19-9-5-2-6-10-19/h14-15,18-19,22-24,27-28,31-33,36-37H,1-13,16-17H2.
What are the key properties of [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate?
[4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate has a molecular weight of 552.67 g/mol, XLogP of 1.52, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(2-cyclohexylacetyl)oxy-1,2,3-trihydroxybutyl]pyrazin-2-yl]-2,3-dihydroxybutyl] 2-cyclohexylacetate is sourced from PubChem (CID 23525505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).