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

C21H32N2O10 — CID 138520931

IUPAC[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCCN1CCN(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/C21H32N2O10/c1-6-7-22-8-10-23(11-9-22)20(28)18-16(29-12(2)24)17(30-13(3)25)19(31-14(4)26)21(33-18)32-15(5)27/h16-19,21H,6-11H2,1-5H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyRIVWBZKFTBLOJO-VDRZXAFZSA-N
MW472.49 g/mol
LogP-0.38
Rot. Bonds7

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

[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate (PubChem CID 138520931) has the molecular formula C21H32N2O10 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate
PubChem CID138520931
Molecular FormulaC21H32N2O10
Molecular Weight472.49 g/mol
Exact Mass472.21
IUPAC Name[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate
SMILESCCCN1CCN(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/C21H32N2O10/c1-6-7-22-8-10-23(11-9-22)20(28)18-16(29-12(2)24)17(30-13(3)25)19(31-14(4)26)21(33-18)32-15(5)27/h16-19,21H,6-11H2,1-5H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyRIVWBZKFTBLOJO-VDRZXAFZSA-N
XLogP-0.38
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 5-0.38
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-propylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate (CID 138520931) is [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate is CCCN1CCN(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-propylpiperazine-1-carbonyl)oxan-4-yl] acetate?
The InChIKey is RIVWBZKFTBLOJO-VDRZXAFZSA-N. The full InChI is InChI=1S/C21H32N2O10/c1-6-7-22-8-10-23(11-9-22)20(28)18-16(29-12(2)24)17(30-13(3)25)19(31-14(4)26)21(33-18)32-15(5)27/h16-19,21H,6-11H2,1-5H3/t16-,17-,18-,19+,21+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(4-propylpiperazine-1-carbonyl)oxan-4-yl] acetate has a molecular weight of 472.49 g/mol, XLogP of -0.38, 7 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-propylpiperazine-1-carbonyl)oxan-4-yl] acetate is sourced from PubChem (CID 138520931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).