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

C20H30N2O10 — CID 163791406

IUPAC[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCN1CCN(C(=O)C2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1
InChIInChI=1S/C20H30N2O10/c1-6-21-7-9-22(10-8-21)19(27)17-15(28-11(2)23)16(29-12(3)24)18(30-13(4)25)20(32-17)31-14(5)26/h15-18,20H,6-10H2,1-5H3/t15-,16-,17?,18+,20+/m0/s1
InChIKeyMXCIHDKTTUKAKC-XOYOQDEWSA-N
MW458.46 g/mol
LogP-0.77
Rot. Bonds6

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

[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 163791406) has the molecular formula C20H30N2O10 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate
PubChem CID163791406
Molecular FormulaC20H30N2O10
Molecular Weight458.46 g/mol
Exact Mass458.19
IUPAC Name[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCN1CCN(C(=O)C2O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)CC1
InChIInChI=1S/C20H30N2O10/c1-6-21-7-9-22(10-8-21)19(27)17-15(28-11(2)23)16(29-12(3)24)18(30-13(4)25)20(32-17)31-14(5)26/h15-18,20H,6-10H2,1-5H3/t15-,16-,17?,18+,20+/m0/s1
InChIKeyMXCIHDKTTUKAKC-XOYOQDEWSA-N
XLogP-0.77
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 5-0.77
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)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate (CID 163791406) is [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate is CCN1CCN(C(=O)C2O[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)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is MXCIHDKTTUKAKC-XOYOQDEWSA-N. The full InChI is InChI=1S/C20H30N2O10/c1-6-21-7-9-22(10-8-21)19(27)17-15(28-11(2)23)16(29-12(3)24)18(30-13(4)25)20(32-17)31-14(5)26/h15-18,20H,6-10H2,1-5H3/t15-,16-,17?,18+,20+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 458.46 g/mol, XLogP of -0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2,3,5-triacetyloxy-6-(4-ethylpiperazine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 163791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).