3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one

C19H23NO4 — CID 54682865

IUPAC3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one
SMILESC/C=C(\C)[C@H](O)[C@](C)(CO)c1c(O)c(-c2ccccc2)c[nH]c1=O
InChIInChI=1S/C19H23NO4/c1-4-12(2)17(23)19(3,11-21)15-16(22)14(10-20-18(15)24)13-8-6-5-7-9-13/h4-10,17,21,23H,11H2,1-3H3,(H2,20,22,24)/b12-4+/t17-,19+/m0/s1
InChIKeyHTLBFEROLMWIAB-ZSYXUDMDSA-N
MW329.40 g/mol
LogP2.32
Rot. Bonds5

About 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one

3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one (PubChem CID 54682865) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one
PubChem CID54682865
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one
SMILESC/C=C(\C)[C@H](O)[C@](C)(CO)c1c(O)c(-c2ccccc2)c[nH]c1=O
InChIInChI=1S/C19H23NO4/c1-4-12(2)17(23)19(3,11-21)15-16(22)14(10-20-18(15)24)13-8-6-5-7-9-13/h4-10,17,21,23H,11H2,1-3H3,(H2,20,22,24)/b12-4+/t17-,19+/m0/s1
InChIKeyHTLBFEROLMWIAB-ZSYXUDMDSA-N
XLogP2.32
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.32
H-Bond Donors ≤ 54
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 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one?
The IUPAC name of 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one (CID 54682865) is 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one is C/C=C(\C)[C@H](O)[C@](C)(CO)c1c(O)c(-c2ccccc2)c[nH]c1=O.
What is the InChIKey of 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one?
The InChIKey is HTLBFEROLMWIAB-ZSYXUDMDSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-12(2)17(23)19(3,11-21)15-16(22)14(10-20-18(15)24)13-8-6-5-7-9-13/h4-10,17,21,23H,11H2,1-3H3,(H2,20,22,24)/b12-4+/t17-,19+/m0/s1.
What are the key properties of 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one?
3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one has a molecular weight of 329.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,2S,3S)-1,3-dihydroxy-2,4-dimethylhex-4-en-2-yl]-4-hydroxy-5-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 54682865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).