[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate

C14H18O6 — CID 6476299

IUPAC[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1[C@@H](C)COC(=O)C2OC2=CC[C@@H]1O
InChIInChI=1S/C14H18O6/c1-3-4-11(16)20-12-8(2)7-18-14(17)13-10(19-13)6-5-9(12)15/h3-4,6,8-9,12-13,15H,5,7H2,1-2H3/b4-3+,10-6?/t8-,9-,12+,13?/m0/s1
InChIKeyKTEPYZIYBFTKDS-SITQDRNUSA-N
MW282.29 g/mol
LogP0.70
Rot. Bonds2

About [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate

[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate (PubChem CID 6476299) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate
PubChem CID6476299
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1[C@@H](C)COC(=O)C2OC2=CC[C@@H]1O
InChIInChI=1S/C14H18O6/c1-3-4-11(16)20-12-8(2)7-18-14(17)13-10(19-13)6-5-9(12)15/h3-4,6,8-9,12-13,15H,5,7H2,1-2H3/b4-3+,10-6?/t8-,9-,12+,13?/m0/s1
InChIKeyKTEPYZIYBFTKDS-SITQDRNUSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate?
The IUPAC name of [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate (CID 6476299) is [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate.
What is the SMILES notation for [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate?
The canonical SMILES for [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1[C@@H](C)COC(=O)C2OC2=CC[C@@H]1O.
What is the InChIKey of [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate?
The InChIKey is KTEPYZIYBFTKDS-SITQDRNUSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-4-11(16)20-12-8(2)7-18-14(17)13-10(19-13)6-5-9(12)15/h3-4,6,8-9,12-13,15H,5,7H2,1-2H3/b4-3+,10-6?/t8-,9-,12+,13?/m0/s1.
What are the key properties of [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate?
[(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R,7S)-7-hydroxy-5-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-9-en-6-yl] (E)-but-2-enoate is sourced from PubChem (CID 6476299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).