[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate

C22H34N2O10 — CID 138733254

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCCCN1CCN(C(=O)[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1
InChIInChI=1S/C22H34N2O10/c1-6-7-8-23-9-11-24(12-10-23)21(29)19-17(30-13(2)25)18(31-14(3)26)20(32-15(4)27)22(34-19)33-16(5)28/h17-20,22H,6-12H2,1-5H3/t17-,18-,19-,20+,22+/m0/s1
InChIKeyRSFNOILYOPXONK-YIUJWAEMSA-N
MW486.52 g/mol
LogP0.01
Rot. Bonds8

About [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 138733254) has the molecular formula C22H34N2O10 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate
PubChem CID138733254
Molecular FormulaC22H34N2O10
Molecular Weight486.52 g/mol
Exact Mass486.22
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCCCN1CCN(C(=O)[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1
InChIInChI=1S/C22H34N2O10/c1-6-7-8-23-9-11-24(12-10-23)21(29)19-17(30-13(2)25)18(31-14(3)26)20(32-15(4)27)22(34-19)33-16(5)28/h17-20,22H,6-12H2,1-5H3/t17-,18-,19-,20+,22+/m0/s1
InChIKeyRSFNOILYOPXONK-YIUJWAEMSA-N
XLogP0.01
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate (CID 138733254) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate is CCCCN1CCN(C(=O)[C@H]2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is RSFNOILYOPXONK-YIUJWAEMSA-N. The full InChI is InChI=1S/C22H34N2O10/c1-6-7-8-23-9-11-24(12-10-23)21(29)19-17(30-13(2)25)18(31-14(3)26)20(32-15(4)27)22(34-19)33-16(5)28/h17-20,22H,6-12H2,1-5H3/t17-,18-,19-,20+,22+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 486.52 g/mol, XLogP of 0.01, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-butylpiperazine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 138733254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).