methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate

C20H28O11 — CID 134837926

IUPACmethyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H28O11/c1-11(21)27-10-16-19(29-13(3)23)20(30-14(4)24)18(28-12(2)22)15(31-16)8-6-7-9-17(25)26-5/h6-7,15-16,18-20H,8-10H2,1-5H3/b7-6+
InChIKeyCSQLELVXWFZYFW-VOTSOKGWSA-N
MW444.43 g/mol
LogP0.62
Rot. Bonds9

About methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate

methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate (PubChem CID 134837926) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
PubChem CID134837926
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Namemethyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H28O11/c1-11(21)27-10-16-19(29-13(3)23)20(30-14(4)24)18(28-12(2)22)15(31-16)8-6-7-9-17(25)26-5/h6-7,15-16,18-20H,8-10H2,1-5H3/b7-6+
InChIKeyCSQLELVXWFZYFW-VOTSOKGWSA-N
XLogP0.62
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?
The IUPAC name of methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate (CID 134837926) is methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate is COC(=O)C/C=C/CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?
The InChIKey is CSQLELVXWFZYFW-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H28O11/c1-11(21)27-10-16-19(29-13(3)23)20(30-14(4)24)18(28-12(2)22)15(31-16)8-6-7-9-17(25)26-5/h6-7,15-16,18-20H,8-10H2,1-5H3/b7-6+.
What are the key properties of methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate?
methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate has a molecular weight of 444.43 g/mol, XLogP of 0.62, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate is sourced from PubChem (CID 134837926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).