[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate

C18H28N2O8 — CID 11761189

IUPAC[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(OC(C)=O)C[C@@H]1N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H28N2O8/c1-11(21)19-5-7-20(8-6-19)15-9-17(27-14(4)24)28-18(15)16(26-13(3)23)10-25-12(2)22/h15-18H,5-10H2,1-4H3/t15-,16+,17?,18-/m0/s1
InChIKeyPBAKKSXVYNVOHT-WFFDWFOESA-N
MW400.43 g/mol
LogP-0.31
Rot. Bonds6

About [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate (PubChem CID 11761189) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate
PubChem CID11761189
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(OC(C)=O)C[C@@H]1N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H28N2O8/c1-11(21)19-5-7-20(8-6-19)15-9-17(27-14(4)24)28-18(15)16(26-13(3)23)10-25-12(2)22/h15-18H,5-10H2,1-4H3/t15-,16+,17?,18-/m0/s1
InChIKeyPBAKKSXVYNVOHT-WFFDWFOESA-N
XLogP-0.31
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate (CID 11761189) is [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H]1OC(OC(C)=O)C[C@@H]1N1CCN(C(C)=O)CC1.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate?
The InChIKey is PBAKKSXVYNVOHT-WFFDWFOESA-N. The full InChI is InChI=1S/C18H28N2O8/c1-11(21)19-5-7-20(8-6-19)15-9-17(27-14(4)24)28-18(15)16(26-13(3)23)10-25-12(2)22/h15-18H,5-10H2,1-4H3/t15-,16+,17?,18-/m0/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate has a molecular weight of 400.43 g/mol, XLogP of -0.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 11761189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).