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

C11H12O4 — CID 11948666

IUPAC(1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC(C)=C[C@@H](O)C1=CC(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3/t7-,10+,11-/m1/s1
InChIKeySPHYQDXGWOASKY-PPKCKEKNSA-N
MW208.21 g/mol
LogP0.16
Rot. Bonds2

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

(1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 11948666) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID11948666
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC(C)=C[C@@H](O)C1=CC(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3/t7-,10+,11-/m1/s1
InChIKeySPHYQDXGWOASKY-PPKCKEKNSA-N
XLogP0.16
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
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 (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 11948666) is (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC(C)=C[C@@H](O)C1=CC(=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is SPHYQDXGWOASKY-PPKCKEKNSA-N. The full InChI is InChI=1S/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3/t7-,10+,11-/m1/s1.
What are the key properties of (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 208.21 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 11948666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).