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

C19H26O11 — CID 135076419

IUPACmethyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O11/c1-10(20)26-9-15-18(28-12(3)22)19(29-13(4)23)17(27-11(2)21)14(30-15)7-6-8-16(24)25-5/h6,8,14-15,17-19H,7,9H2,1-5H3/b8-6+
InChIKeyDBEPVLQPOJCODT-SOFGYWHQSA-N
MW430.41 g/mol
LogP0.23
Rot. Bonds8

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

methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate (PubChem CID 135076419) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate
PubChem CID135076419
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Namemethyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O11/c1-10(20)26-9-15-18(28-12(3)22)19(29-13(4)23)17(27-11(2)21)14(30-15)7-6-8-16(24)25-5/h6,8,14-15,17-19H,7,9H2,1-5H3/b8-6+
InChIKeyDBEPVLQPOJCODT-SOFGYWHQSA-N
XLogP0.23
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate (CID 135076419) is methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate is COC(=O)/C=C/CC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate?
The InChIKey is DBEPVLQPOJCODT-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H26O11/c1-10(20)26-9-15-18(28-12(3)22)19(29-13(4)23)17(27-11(2)21)14(30-15)7-6-8-16(24)25-5/h6,8,14-15,17-19H,7,9H2,1-5H3/b8-6+.
What are the key properties of methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate?
methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate has a molecular weight of 430.41 g/mol, XLogP of 0.23, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]but-2-enoate is sourced from PubChem (CID 135076419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).