4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol

C24H29NO6S — CID 135779499

IUPAC4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol
SMILESCc1cc(/C=C(/CC[C@@H](O)C2=C(CO)CS(=O)(=O)[C@H]2CO)c2ccccn2)cc(C)c1O
InChIInChI=1S/C24H29NO6S/c1-15-9-17(10-16(2)24(15)29)11-18(20-5-3-4-8-25-20)6-7-21(28)23-19(12-26)14-32(30,31)22(23)13-27/h3-5,8-11,21-22,26-29H,6-7,12-14H2,1-2H3/b18-11-/t21-,22+/m1/s1
InChIKeyHPYSAOYLJSCALB-NUTRMJNFSA-N
MW459.56 g/mol
LogP2.16
Rot. Bonds8

About 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol

4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol (PubChem CID 135779499) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol
PubChem CID135779499
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol
SMILESCc1cc(/C=C(/CC[C@@H](O)C2=C(CO)CS(=O)(=O)[C@H]2CO)c2ccccn2)cc(C)c1O
InChIInChI=1S/C24H29NO6S/c1-15-9-17(10-16(2)24(15)29)11-18(20-5-3-4-8-25-20)6-7-21(28)23-19(12-26)14-32(30,31)22(23)13-27/h3-5,8-11,21-22,26-29H,6-7,12-14H2,1-2H3/b18-11-/t21-,22+/m1/s1
InChIKeyHPYSAOYLJSCALB-NUTRMJNFSA-N
XLogP2.16
TPSA127.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol (CID 135779499) is 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol is Cc1cc(/C=C(/CC[C@@H](O)C2=C(CO)CS(=O)(=O)[C@H]2CO)c2ccccn2)cc(C)c1O.
What is the InChIKey of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol?
The InChIKey is HPYSAOYLJSCALB-NUTRMJNFSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-15-9-17(10-16(2)24(15)29)11-18(20-5-3-4-8-25-20)6-7-21(28)23-19(12-26)14-32(30,31)22(23)13-27/h3-5,8-11,21-22,26-29H,6-7,12-14H2,1-2H3/b18-11-/t21-,22+/m1/s1.
What are the key properties of 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol?
4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol has a molecular weight of 459.56 g/mol, XLogP of 2.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,5R)-5-[(2R)-2,4-bis(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-hydroxy-2-pyridin-2-ylpent-1-enyl]-2,6-dimethylphenol is sourced from PubChem (CID 135779499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).