2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate

C19H26O12 — CID 59685216

IUPAC2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O12/c1-6-15(24)25-7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h6,14,16-19H,1,7-9H2,2-5H3
InChIKeyXGCVASALBGQZAE-UHFFFAOYSA-N
MW446.41 g/mol
LogP-0.18
Rot. Bonds10

About 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate

2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate (PubChem CID 59685216) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
PubChem CID59685216
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Name2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O12/c1-6-15(24)25-7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h6,14,16-19H,1,7-9H2,2-5H3
InChIKeyXGCVASALBGQZAE-UHFFFAOYSA-N
XLogP-0.18
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate (CID 59685216) is 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
The InChIKey is XGCVASALBGQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O12/c1-6-15(24)25-7-8-26-19-18(30-13(5)23)17(29-12(4)22)16(28-11(3)21)14(31-19)9-27-10(2)20/h6,14,16-19H,1,7-9H2,2-5H3.
What are the key properties of 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate?
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate has a molecular weight of 446.41 g/mol, XLogP of -0.18, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 59685216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).