(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol

C21H25NO6S — CID 23746670

IUPAC(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C21H25NO6S/c1-14-13-29(26,27)20(12-24)21(14)19(25)8-5-15(18-4-2-3-9-22-18)10-16-6-7-17(11-23)28-16/h2-4,6-7,9-10,19-20,23-25H,5,8,11-13H2,1H3/b15-10-/t19-,20+/m1/s1
InChIKeyFDIWZTOHCNSPQF-KOIKSQSCSA-N
MW419.50 g/mol
LogP1.95
Rot. Bonds8

About (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol

(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol (PubChem CID 23746670) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol
PubChem CID23746670
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C21H25NO6S/c1-14-13-29(26,27)20(12-24)21(14)19(25)8-5-15(18-4-2-3-9-22-18)10-16-6-7-17(11-23)28-16/h2-4,6-7,9-10,19-20,23-25H,5,8,11-13H2,1H3/b15-10-/t19-,20+/m1/s1
InChIKeyFDIWZTOHCNSPQF-KOIKSQSCSA-N
XLogP1.95
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The IUPAC name of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol (CID 23746670) is (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol.
What is the SMILES notation for (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The canonical SMILES for (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol is CC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1.
What is the InChIKey of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The InChIKey is FDIWZTOHCNSPQF-KOIKSQSCSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14-13-29(26,27)20(12-24)21(14)19(25)8-5-15(18-4-2-3-9-22-18)10-16-6-7-17(11-23)28-16/h2-4,6-7,9-10,19-20,23-25H,5,8,11-13H2,1H3/b15-10-/t19-,20+/m1/s1.
What are the key properties of (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol?
(Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol has a molecular weight of 419.50 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-5-[5-(hydroxymethyl)furan-2-yl]-1-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-4-pyridin-2-ylpent-4-en-1-ol is sourced from PubChem (CID 23746670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).