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

C19H28N2O10 — CID 138733263

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(C)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28N2O10/c1-10(22)27-14-15(28-11(2)23)17(29-12(3)24)19(30-13(4)25)31-16(14)18(26)21-8-6-20(5)7-9-21/h14-17,19H,6-9H2,1-5H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyZEHKOAHUFQOXFK-YTGMWSOZSA-N
MW444.44 g/mol
LogP-1.16
Rot. Bonds5

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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 138733263) has the molecular formula C19H28N2O10 and a molecular weight of 444.44 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate
PubChem CID138733263
Molecular FormulaC19H28N2O10
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(C)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H28N2O10/c1-10(22)27-14-15(28-11(2)23)17(29-12(3)24)19(30-13(4)25)31-16(14)18(26)21-8-6-20(5)7-9-21/h14-17,19H,6-9H2,1-5H3/t14-,15-,16-,17+,19+/m0/s1
InChIKeyZEHKOAHUFQOXFK-YTGMWSOZSA-N
XLogP-1.16
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 5-1.16
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-methylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate (CID 138733263) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(=O)N2CCN(C)CC2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is ZEHKOAHUFQOXFK-YTGMWSOZSA-N. The full InChI is InChI=1S/C19H28N2O10/c1-10(22)27-14-15(28-11(2)23)17(29-12(3)24)19(30-13(4)25)31-16(14)18(26)21-8-6-20(5)7-9-21/h14-17,19H,6-9H2,1-5H3/t14-,15-,16-,17+,19+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-methylpiperazine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 444.44 g/mol, XLogP of -1.16, 5 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-methylpiperazine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 138733263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).