methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C20H28O13 — CID 72745211

IUPACmethyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)CC(OC(C)=O)CC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H28O13/c1-10(21)28-9-17(30-12(3)23)18(31-13(4)24)16-7-15(29-11(2)22)8-20(33-16,19(26)27-6)32-14(5)25/h15-18H,7-9H2,1-6H3
InChIKeyHNKKNHLCOFFWBY-UHFFFAOYSA-N
MW476.43 g/mol
LogP-0.04
Rot. Bonds9

About methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 72745211) has the molecular formula C20H28O13 and a molecular weight of 476.43 g/mol. Its IUPAC name is methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID72745211
Molecular FormulaC20H28O13
Molecular Weight476.43 g/mol
Exact Mass476.15
IUPAC Namemethyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)CC(OC(C)=O)CC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C20H28O13/c1-10(21)28-9-17(30-12(3)23)18(31-13(4)24)16-7-15(29-11(2)22)8-20(33-16,19(26)27-6)32-14(5)25/h15-18H,7-9H2,1-6H3
InChIKeyHNKKNHLCOFFWBY-UHFFFAOYSA-N
XLogP-0.04
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 72745211) is methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)C1(OC(C)=O)CC(OC(C)=O)CC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is HNKKNHLCOFFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O13/c1-10(21)28-9-17(30-12(3)23)18(31-13(4)24)16-7-15(29-11(2)22)8-20(33-16,19(26)27-6)32-14(5)25/h15-18H,7-9H2,1-6H3.
What are the key properties of methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 476.43 g/mol, XLogP of -0.04, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 72745211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).