5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C11H14O4 — CID 13019118

IUPAC5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CC(O)C1=CC(O)C2OC2C1=O
InChIInChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3
InChIKeyMBXKEYXHJAZKBP-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.05
Rot. Bonds2

About 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 13019118) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID13019118
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CC(O)C1=CC(O)C2OC2C1=O
InChIInChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3
InChIKeyMBXKEYXHJAZKBP-UHFFFAOYSA-N
XLogP-0.05
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 13019118) is 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=CC(O)C1=CC(O)C2OC2C1=O.
What is the InChIKey of 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is MBXKEYXHJAZKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3.
What are the key properties of 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 210.23 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 13019118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).