4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid

C28H36N2O16 — CID 91445924

IUPAC4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC(=O)O)c1cnc(C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cn1
InChIInChI=1S/C28H36N2O16/c1-13(31)40-11-23(42-15(3)33)26(44-17(5)35)20(8-25(38)39)21-9-30-22(10-29-21)27(45-18(6)36)28(46-19(7)37)24(43-16(4)34)12-41-14(2)32/h9-10,20,23-24,26-28H,8,11-12H2,1-7H3,(H,38,39)
InChIKeyIHBFWPCWLSUWLN-UHFFFAOYSA-N
MW656.59 g/mol
LogP0.49
Rot. Bonds17

About 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid

4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid (PubChem CID 91445924) has the molecular formula C28H36N2O16 and a molecular weight of 656.59 g/mol. Its IUPAC name is 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid.

Molecular Properties

Compound Name4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
PubChem CID91445924
Molecular FormulaC28H36N2O16
Molecular Weight656.59 g/mol
Exact Mass656.21
IUPAC Name4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC(=O)O)c1cnc(C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cn1
InChIInChI=1S/C28H36N2O16/c1-13(31)40-11-23(42-15(3)33)26(44-17(5)35)20(8-25(38)39)21-9-30-22(10-29-21)27(45-18(6)36)28(46-19(7)37)24(43-16(4)34)12-41-14(2)32/h9-10,20,23-24,26-28H,8,11-12H2,1-7H3,(H,38,39)
InChIKeyIHBFWPCWLSUWLN-UHFFFAOYSA-N
XLogP0.49
TPSA247.18 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid?
The IUPAC name of 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid (CID 91445924) is 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid.
What is the SMILES notation for 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid?
The canonical SMILES for 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(CC(=O)O)c1cnc(C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)cn1.
What is the InChIKey of 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid?
The InChIKey is IHBFWPCWLSUWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O16/c1-13(31)40-11-23(42-15(3)33)26(44-17(5)35)20(8-25(38)39)21-9-30-22(10-29-21)27(45-18(6)36)28(46-19(7)37)24(43-16(4)34)12-41-14(2)32/h9-10,20,23-24,26-28H,8,11-12H2,1-7H3,(H,38,39).
What are the key properties of 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid?
4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid has a molecular weight of 656.59 g/mol, XLogP of 0.49, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid is sourced from PubChem (CID 91445924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).