(2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate

C22H32N2O12 — CID 4863636

IUPAC(2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate
SMILESCC(=O)OC(C(=O)N1CCOCC1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O12/c1-13(25)33-17(19(35-15(3)27)21(29)23-5-9-31-10-6-23)18(34-14(2)26)20(36-16(4)28)22(30)24-7-11-32-12-8-24/h17-20H,5-12H2,1-4H3
InChIKeyGPMNWAXIRMNNKT-UHFFFAOYSA-N
MW516.50 g/mol
LogP-1.57
Rot. Bonds9

About (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate

(2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate (PubChem CID 4863636) has the molecular formula C22H32N2O12 and a molecular weight of 516.50 g/mol. Its IUPAC name is (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate.

Molecular Properties

Compound Name(2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate
PubChem CID4863636
Molecular FormulaC22H32N2O12
Molecular Weight516.50 g/mol
Exact Mass516.20
IUPAC Name(2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate
SMILESCC(=O)OC(C(=O)N1CCOCC1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O12/c1-13(25)33-17(19(35-15(3)27)21(29)23-5-9-31-10-6-23)18(34-14(2)26)20(36-16(4)28)22(30)24-7-11-32-12-8-24/h17-20H,5-12H2,1-4H3
InChIKeyGPMNWAXIRMNNKT-UHFFFAOYSA-N
XLogP-1.57
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 58619493
3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 22054018
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
(2-amino-3-morpholin-4-yl-3-oxopropyl) acetate
CID 11436688
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
(2R)-2-hydroxy-1-morpholin-4-ylbutan-1-one
CID 69457105

Frequently Asked Questions

What is the IUPAC name of (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate?
The IUPAC name of (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate (CID 4863636) is (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate.
What is the SMILES notation for (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate?
The canonical SMILES for (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate is CC(=O)OC(C(=O)N1CCOCC1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCOCC1.
What is the InChIKey of (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate?
The InChIKey is GPMNWAXIRMNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O12/c1-13(25)33-17(19(35-15(3)27)21(29)23-5-9-31-10-6-23)18(34-14(2)26)20(36-16(4)28)22(30)24-7-11-32-12-8-24/h17-20H,5-12H2,1-4H3.
What are the key properties of (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate?
(2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate has a molecular weight of 516.50 g/mol, XLogP of -1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-triacetyloxy-1,6-dimorpholin-4-yl-1,6-dioxohexan-3-yl) acetate is sourced from PubChem (CID 4863636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).