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

C12H14O5 — CID 166634275

IUPAC(1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=CC(=O)[C@@]2([C@H](O)C=C(C)C)O[C@H]2C1=O
InChIInChI=1S/C12H14O5/c1-6(2)4-8(13)12-9(14)5-7(16-3)10(15)11(12)17-12/h4-5,8,11,13H,1-3H3/t8-,11+,12-/m1/s1
InChIKeyLLCQVDATPUDGJG-JFUSQASVSA-N
MW238.24 g/mol
LogP0.13
Rot. Bonds3

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

(1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 166634275) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID166634275
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCOC1=CC(=O)[C@@]2([C@H](O)C=C(C)C)O[C@H]2C1=O
InChIInChI=1S/C12H14O5/c1-6(2)4-8(13)12-9(14)5-7(16-3)10(15)11(12)17-12/h4-5,8,11,13H,1-3H3/t8-,11+,12-/m1/s1
InChIKeyLLCQVDATPUDGJG-JFUSQASVSA-N
XLogP0.13
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 166634275) is (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is COC1=CC(=O)[C@@]2([C@H](O)C=C(C)C)O[C@H]2C1=O.
What is the InChIKey of (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is LLCQVDATPUDGJG-JFUSQASVSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(2)4-8(13)12-9(14)5-7(16-3)10(15)11(12)17-12/h4-5,8,11,13H,1-3H3/t8-,11+,12-/m1/s1.
What are the key properties of (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 238.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1-[(1R)-1-hydroxy-3-methylbut-2-enyl]-4-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 166634275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).