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

C11H10O3 — CID 11074194

IUPAC(1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C11H10O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8,10-12H,1H2,2H3/t8-,10+,11-/m0/s1
InChIKeyPQAVKHOYIGJVBH-GDPRMGEGSA-N
MW190.20 g/mol
LogP0.20
Rot. Bonds

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

(1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11074194) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11074194
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C11H10O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8,10-12H,1H2,2H3/t8-,10+,11-/m0/s1
InChIKeyPQAVKHOYIGJVBH-GDPRMGEGSA-N
XLogP0.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11074194) is (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is PQAVKHOYIGJVBH-GDPRMGEGSA-N. The full InChI is InChI=1S/C11H10O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h5,8,10-12H,1H2,2H3/t8-,10+,11-/m0/s1.
What are the key properties of (1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6R)-5-hydroxy-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 190.20 g/mol, XLogP of 0.20, 0 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-3-(3-methylbut-3-en-1-ynyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11074194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).