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

C23H29NO6S — CID 23775811

IUPAC(Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C23H29NO6S/c1-2-5-17-15-31(28,29)22(14-26)23(17)21(27)10-7-16(20-6-3-4-11-24-20)12-18-8-9-19(13-25)30-18/h3-4,6,8-9,11-12,21-22,25-27H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1
InChIKeySZUAWOYSPARVON-UUOUJJQOSA-N
MW447.55 g/mol
LogP2.73
Rot. Bonds10

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

(Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol (PubChem CID 23775811) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol
PubChem CID23775811
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Name(Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C23H29NO6S/c1-2-5-17-15-31(28,29)22(14-26)23(17)21(27)10-7-16(20-6-3-4-11-24-20)12-18-8-9-19(13-25)30-18/h3-4,6,8-9,11-12,21-22,25-27H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1
InChIKeySZUAWOYSPARVON-UUOUJJQOSA-N
XLogP2.73
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The IUPAC name of (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol (CID 23775811) is (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol.
What is the SMILES notation for (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The canonical SMILES for (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol is CCCC1=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)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The InChIKey is SZUAWOYSPARVON-UUOUJJQOSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-2-5-17-15-31(28,29)22(14-26)23(17)21(27)10-7-16(20-6-3-4-11-24-20)12-18-8-9-19(13-25)30-18/h3-4,6,8-9,11-12,21-22,25-27H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1.
What are the key properties of (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol?
(Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol has a molecular weight of 447.55 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-1-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol is sourced from PubChem (CID 23775811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).