(2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one

C24H29NO5 — CID 171352298

IUPAC(2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
SMILESCC(/C=C/[C@@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@@H](O)[C@H]1C)=C\[C@H](C)[C@@H](C)O
InChIInChI=1S/C24H29NO5/c1-13(11-14(2)16(4)26)5-10-20-15(3)22(28)21-23(30-20)19(12-25-24(21)29)17-6-8-18(27)9-7-17/h5-12,14-16,20,22,26-28H,1-4H3,(H,25,29)/b10-5+,13-11+/t14-,15-,16+,20-,22-/m0/s1
InChIKeyPNTKQLIVGUNLMU-XDARFAOISA-N
MW411.50 g/mol
LogP3.70
Rot. Bonds5

About (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one

(2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one (PubChem CID 171352298) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one.

Molecular Properties

Compound Name(2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
PubChem CID171352298
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one
SMILESCC(/C=C/[C@@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@@H](O)[C@H]1C)=C\[C@H](C)[C@@H](C)O
InChIInChI=1S/C24H29NO5/c1-13(11-14(2)16(4)26)5-10-20-15(3)22(28)21-23(30-20)19(12-25-24(21)29)17-6-8-18(27)9-7-17/h5-12,14-16,20,22,26-28H,1-4H3,(H,25,29)/b10-5+,13-11+/t14-,15-,16+,20-,22-/m0/s1
InChIKeyPNTKQLIVGUNLMU-XDARFAOISA-N
XLogP3.70
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one with MolForge

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CID 162676688

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The IUPAC name of (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one (CID 171352298) is (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one.
What is the SMILES notation for (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The canonical SMILES for (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one is CC(/C=C/[C@@H]1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2[C@@H](O)[C@H]1C)=C\[C@H](C)[C@@H](C)O.
What is the InChIKey of (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
The InChIKey is PNTKQLIVGUNLMU-XDARFAOISA-N. The full InChI is InChI=1S/C24H29NO5/c1-13(11-14(2)16(4)26)5-10-20-15(3)22(28)21-23(30-20)19(12-25-24(21)29)17-6-8-18(27)9-7-17/h5-12,14-16,20,22,26-28H,1-4H3,(H,25,29)/b10-5+,13-11+/t14-,15-,16+,20-,22-/m0/s1.
What are the key properties of (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one?
(2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one has a molecular weight of 411.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-hydroxy-2-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylhepta-1,3-dienyl]-8-(4-hydroxyphenyl)-3-methyl-2,3,4,6-tetrahydropyrano[3,2-c]pyridin-5-one is sourced from PubChem (CID 171352298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).