[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate

C17H20O5 — CID 59426489

IUPAC[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
SMILESCC(=O)C#C[C@@H](C)OC(=O)/C=C/C1=CCCC2(C1)OCCO2
InChIInChI=1S/C17H20O5/c1-13(18)5-6-14(2)22-16(19)8-7-15-4-3-9-17(12-15)20-10-11-21-17/h4,7-8,14H,3,9-12H2,1-2H3/b8-7+/t14-/m1/s1
InChIKeyRUGNTITWPXNNGZ-HSBSLETESA-N
MW304.34 g/mol
LogP1.92
Rot. Bonds3

About [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate

[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate (PubChem CID 59426489) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
PubChem CID59426489
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
SMILESCC(=O)C#C[C@@H](C)OC(=O)/C=C/C1=CCCC2(C1)OCCO2
InChIInChI=1S/C17H20O5/c1-13(18)5-6-14(2)22-16(19)8-7-15-4-3-9-17(12-15)20-10-11-21-17/h4,7-8,14H,3,9-12H2,1-2H3/b8-7+/t14-/m1/s1
InChIKeyRUGNTITWPXNNGZ-HSBSLETESA-N
XLogP1.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate?
The IUPAC name of [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate (CID 59426489) is [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate?
The canonical SMILES for [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate is CC(=O)C#C[C@@H](C)OC(=O)/C=C/C1=CCCC2(C1)OCCO2.
What is the InChIKey of [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate?
The InChIKey is RUGNTITWPXNNGZ-HSBSLETESA-N. The full InChI is InChI=1S/C17H20O5/c1-13(18)5-6-14(2)22-16(19)8-7-15-4-3-9-17(12-15)20-10-11-21-17/h4,7-8,14H,3,9-12H2,1-2H3/b8-7+/t14-/m1/s1.
What are the key properties of [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate?
[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate is sourced from PubChem (CID 59426489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).