(1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

C11H14O3 — CID 132512684

IUPAC(1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O
InChIInChI=1S/C11H14O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,9-11,13H,4H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyOHYNBGCNIXZIRF-GARJFASQSA-N
MW194.23 g/mol
LogP0.98
Rot. Bonds2

About (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 132512684) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID132512684
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)=CCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O
InChIInChI=1S/C11H14O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,9-11,13H,4H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyOHYNBGCNIXZIRF-GARJFASQSA-N
XLogP0.98
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 132512684) is (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)=CCC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O.
What is the InChIKey of (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is OHYNBGCNIXZIRF-GARJFASQSA-N. The full InChI is InChI=1S/C11H14O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,9-11,13H,4H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 194.23 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-hydroxy-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 132512684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).