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

C14H20O4 — CID 132535201

IUPAC6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c(/C=C/[C@@H](C)CCO)oc(=O)c1C
InChIInChI=1S/C14H20O4/c1-9(7-8-15)5-6-12-10(2)13(17-4)11(3)14(16)18-12/h5-6,9,15H,7-8H2,1-4H3/b6-5+/t9-/m1/s1
InChIKeyUMPCSMLKUFSUIB-VUHVRTRXSA-N
MW252.31 g/mol
LogP2.30
Rot. Bonds5

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

6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one (PubChem CID 132535201) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
PubChem CID132535201
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c(/C=C/[C@@H](C)CCO)oc(=O)c1C
InChIInChI=1S/C14H20O4/c1-9(7-8-15)5-6-12-10(2)13(17-4)11(3)14(16)18-12/h5-6,9,15H,7-8H2,1-4H3/b6-5+/t9-/m1/s1
InChIKeyUMPCSMLKUFSUIB-VUHVRTRXSA-N
XLogP2.30
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one (CID 132535201) is 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one is COc1c(C)c(/C=C/[C@@H](C)CCO)oc(=O)c1C.
What is the InChIKey of 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
The InChIKey is UMPCSMLKUFSUIB-VUHVRTRXSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(7-8-15)5-6-12-10(2)13(17-4)11(3)14(16)18-12/h5-6,9,15H,7-8H2,1-4H3/b6-5+/t9-/m1/s1.
What are the key properties of 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one?
6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 132535201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).