6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one

C13H18O4 — CID 132535199

IUPAC6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c(/C=C/[C@@H](C)CO)oc(=O)c1C
InChIInChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3/b6-5+/t8-/m1/s1
InChIKeyBSQAJJDSLCONLB-HQZHTGGTSA-N
MW238.28 g/mol
LogP1.91
Rot. Bonds4

About 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one

6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one (PubChem CID 132535199) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
PubChem CID132535199
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c(/C=C/[C@@H](C)CO)oc(=O)c1C
InChIInChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3/b6-5+/t8-/m1/s1
InChIKeyBSQAJJDSLCONLB-HQZHTGGTSA-N
XLogP1.91
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one (CID 132535199) is 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one is COc1c(C)c(/C=C/[C@@H](C)CO)oc(=O)c1C.
What is the InChIKey of 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The InChIKey is BSQAJJDSLCONLB-HQZHTGGTSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3/b6-5+/t8-/m1/s1.
What are the key properties of 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 132535199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).