methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate

C17H19NO11 — CID 123719605

IUPACmethyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
SMILES[C-]#[N+]C(=C)C(=O)OC1OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19NO11/c1-7(18-5)15(22)29-17-14(27-10(4)21)12(26-9(3)20)11(25-8(2)19)13(28-17)16(23)24-6/h11-14,17H,1H2,2-4,6H3
InChIKeyNUVGGCSVDGEMLP-UHFFFAOYSA-N
MW413.34 g/mol
LogP-0.34
Rot. Bonds6

About methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate (PubChem CID 123719605) has the molecular formula C17H19NO11 and a molecular weight of 413.34 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
PubChem CID123719605
Molecular FormulaC17H19NO11
Molecular Weight413.34 g/mol
Exact Mass413.10
IUPAC Namemethyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate
SMILES[C-]#[N+]C(=C)C(=O)OC1OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19NO11/c1-7(18-5)15(22)29-17-14(27-10(4)21)12(26-9(3)20)11(25-8(2)19)13(28-17)16(23)24-6/h11-14,17H,1H2,2-4,6H3
InChIKeyNUVGGCSVDGEMLP-UHFFFAOYSA-N
XLogP-0.34
TPSA145.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate (CID 123719605) is methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate is [C-]#[N+]C(=C)C(=O)OC1OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate?
The InChIKey is NUVGGCSVDGEMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO11/c1-7(18-5)15(22)29-17-14(27-10(4)21)12(26-9(3)20)11(25-8(2)19)13(28-17)16(23)24-6/h11-14,17H,1H2,2-4,6H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate has a molecular weight of 413.34 g/mol, XLogP of -0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-(2-isocyanoprop-2-enoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 123719605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).