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

C22H27NO6S — CID 23775810

IUPAC(Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C22H27NO6S/c1-2-15-14-30(27,28)21(13-25)22(15)20(26)9-6-16(19-5-3-4-10-23-19)11-17-7-8-18(12-24)29-17/h3-5,7-8,10-11,20-21,24-26H,2,6,9,12-14H2,1H3/b16-11-/t20-,21+/m1/s1
InChIKeyWOCRCULHOFRZMJ-BJXLYJTFSA-N
MW433.53 g/mol
LogP2.34
Rot. Bonds9

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

(Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol (PubChem CID 23775810) has the molecular formula C22H27NO6S and a molecular weight of 433.53 g/mol. Its IUPAC name is (Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol
PubChem CID23775810
Molecular FormulaC22H27NO6S
Molecular Weight433.53 g/mol
Exact Mass433.16
IUPAC Name(Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)S(=O)(=O)C1
InChIInChI=1S/C22H27NO6S/c1-2-15-14-30(27,28)21(13-25)22(15)20(26)9-6-16(19-5-3-4-10-23-19)11-17-7-8-18(12-24)29-17/h3-5,7-8,10-11,20-21,24-26H,2,6,9,12-14H2,1H3/b16-11-/t20-,21+/m1/s1
InChIKeyWOCRCULHOFRZMJ-BJXLYJTFSA-N
XLogP2.34
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.34
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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-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)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol (CID 23775810) is (Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol is CCC1=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)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol?
The InChIKey is WOCRCULHOFRZMJ-BJXLYJTFSA-N. The full InChI is InChI=1S/C22H27NO6S/c1-2-15-14-30(27,28)21(13-25)22(15)20(26)9-6-16(19-5-3-4-10-23-19)11-17-7-8-18(12-24)29-17/h3-5,7-8,10-11,20-21,24-26H,2,6,9,12-14H2,1H3/b16-11-/t20-,21+/m1/s1.
What are the key properties of (Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol?
(Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol has a molecular weight of 433.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-1-[(2R)-4-ethyl-2-(hydroxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-en-1-ol is sourced from PubChem (CID 23775810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).