[(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate

C14H18O6 — CID 11778517

IUPAC[(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2/C=C/[C@@H]1O
InChIInChI=1S/C14H18O6/c1-3-4-12(16)19-11-7-8(2)18-14(17)13-10(20-13)6-5-9(11)15/h3-6,8-11,13,15H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10?,11-,13?/m1/s1
InChIKeyMKNCRDRXKFGNDG-BGEOUFIESA-N
MW282.29 g/mol
LogP0.49
Rot. Bonds2

About [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate

[(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate (PubChem CID 11778517) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate
PubChem CID11778517
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2/C=C/[C@@H]1O
InChIInChI=1S/C14H18O6/c1-3-4-12(16)19-11-7-8(2)18-14(17)13-10(20-13)6-5-9(11)15/h3-6,8-11,13,15H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10?,11-,13?/m1/s1
InChIKeyMKNCRDRXKFGNDG-BGEOUFIESA-N
XLogP0.49
TPSA85.36 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 ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate?
The IUPAC name of [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate (CID 11778517) is [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate.
What is the SMILES notation for [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate?
The canonical SMILES for [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1C[C@@H](C)OC(=O)C2OC2/C=C/[C@@H]1O.
What is the InChIKey of [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate?
The InChIKey is MKNCRDRXKFGNDG-BGEOUFIESA-N. The full InChI is InChI=1S/C14H18O6/c1-3-4-12(16)19-11-7-8(2)18-14(17)13-10(20-13)6-5-9(11)15/h3-6,8-11,13,15H,7H2,1-2H3/b4-3+,6-5+/t8-,9+,10?,11-,13?/m1/s1.
What are the key properties of [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate?
[(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7S,8E)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] (E)-but-2-enoate is sourced from PubChem (CID 11778517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).