4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one

C13H18O4 — CID 146682578

IUPAC4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one
SMILESC/C=C/CC[C@H](O)Cc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H18O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h3-4,8,10,14-15H,5-7H2,1-2H3/b4-3+/t10-/m0/s1
InChIKeyRYNJIMOMAPRLSD-FSIBCCDJSA-N
MW238.28 g/mol
LogP1.91
Rot. Bonds5

About 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one

4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one (PubChem CID 146682578) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one
PubChem CID146682578
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one
SMILESC/C=C/CC[C@H](O)Cc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C13H18O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h3-4,8,10,14-15H,5-7H2,1-2H3/b4-3+/t10-/m0/s1
InChIKeyRYNJIMOMAPRLSD-FSIBCCDJSA-N
XLogP1.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one (CID 146682578) is 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one is C/C=C/CC[C@H](O)Cc1cc(O)c(C)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one?
The InChIKey is RYNJIMOMAPRLSD-FSIBCCDJSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-6-10(14)7-11-8-12(15)9(2)13(16)17-11/h3-4,8,10,14-15H,5-7H2,1-2H3/b4-3+/t10-/m0/s1.
What are the key properties of 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one?
4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(E,2S)-2-hydroxyhept-5-enyl]-3-methylpyran-2-one is sourced from PubChem (CID 146682578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).