[(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate

C14H18O6 — CID 15336474

IUPAC[(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1/C=C/C(=O)[C@@H](O)CCC(=O)O[C@@H]1C
InChIInChI=1S/C14H18O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9,11-12,16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,11+,12+/m1/s1
InChIKeyGKYMOCGFYKKSSG-IJTGIVTGSA-N
MW282.29 g/mol
LogP0.69
Rot. Bonds2

About [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate

[(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate (PubChem CID 15336474) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate
PubChem CID15336474
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1/C=C/C(=O)[C@@H](O)CCC(=O)O[C@@H]1C
InChIInChI=1S/C14H18O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9,11-12,16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,11+,12+/m1/s1
InChIKeyGKYMOCGFYKKSSG-IJTGIVTGSA-N
XLogP0.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate?
The IUPAC name of [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate (CID 15336474) is [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1/C=C/C(=O)[C@@H](O)CCC(=O)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate?
The InChIKey is GKYMOCGFYKKSSG-IJTGIVTGSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9,11-12,16H,6,8H2,1-2H3/b4-3+,7-5+/t9-,11+,12+/m1/s1.
What are the key properties of [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate?
[(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4E,7S)-7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 15336474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).