[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate

C36H54O19 — CID 3084040

IUPAC[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(OC2C(COC(=O)CC)OC(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3
InChIKeyDQEFEBPAPFSJLV-UHFFFAOYSA-N
MW790.81 g/mol
LogP2.29
Rot. Bonds20

About [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate

[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate (PubChem CID 3084040) has the molecular formula C36H54O19 and a molecular weight of 790.81 g/mol. Its IUPAC name is [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
PubChem CID3084040
Molecular FormulaC36H54O19
Molecular Weight790.81 g/mol
Exact Mass790.33
IUPAC Name[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1OC(OC2C(COC(=O)CC)OC(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC
InChIInChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3
InChIKeyDQEFEBPAPFSJLV-UHFFFAOYSA-N
XLogP2.29
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.81
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
The IUPAC name of [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate (CID 3084040) is [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate.
What is the SMILES notation for [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
The canonical SMILES for [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate is CCC(=O)OCC1OC(OC2C(COC(=O)CC)OC(OC(=O)CC)C(OC(=O)CC)C2OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC.
What is the InChIKey of [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
The InChIKey is DQEFEBPAPFSJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O19/c1-9-21(37)45-17-19-29(49-23(39)11-3)31(50-24(40)12-4)34(53-27(43)15-7)36(48-19)55-30-20(18-46-22(38)10-2)47-35(54-28(44)16-8)33(52-26(42)14-6)32(30)51-25(41)13-5/h19-20,29-36H,9-18H2,1-8H3.
What are the key properties of [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
[4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate has a molecular weight of 790.81 g/mol, XLogP of 2.29, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,6-tri(propanoyloxy)-3-[3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate is sourced from PubChem (CID 3084040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).