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

C28H29NO6S — CID 135811006

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

4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (PubChem CID 135811006) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
• PubChem CID: 135811006
• Molecular Formula: C28H29NO6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.17
• IUPAC Name: 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol
• SMILES: O=S1(=O)CC(COc2ccccc2)=C([C@H](O)CC/C(=C/c2ccc(O)cc2)c2ccccn2)[C@@H]1CO
• InChI: InChI=1S/C28H29NO6S/c30-17-27-28(22(19-36(27,33)34)18-35-24-6-2-1-3-7-24)26(32)14-11-21(25-8-4-5-15-29-25)16-20-9-12-23(31)13-10-20/h1-10,12-13,15-16,26-27,30-32H,11,14,17-19H2/b21-16-/t26-,27+/m1/s1
• InChIKey: KSMWMAVGCJFOTB-HWRXOHNTSA-N
• XLogP: 3.63
• TPSA: 116.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

The IUPAC name of 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol (CID 135811006) is 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol.

What is the SMILES notation for 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

The canonical SMILES for 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is O=S1(=O)CC(COc2ccccc2)=C([C@H](O)CC/C(=C/c2ccc(O)cc2)c2ccccn2)[C@@H]1CO.

What is the InChIKey of 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

The InChIKey is KSMWMAVGCJFOTB-HWRXOHNTSA-N. The full InChI is InChI=1S/C28H29NO6S/c30-17-27-28(22(19-36(27,33)34)18-35-24-6-2-1-3-7-24)26(32)14-11-21(25-8-4-5-15-29-25)16-20-9-12-23(31)13-10-20/h1-10,12-13,15-16,26-27,30-32H,11,14,17-19H2/b21-16-/t26-,27+/m1/s1.

What are the key properties of 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol?

4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol has a molecular weight of 507.61 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-1,1-dioxo-4-(phenoxymethyl)-2,5-dihydrothiophen-3-yl]-2-pyridin-2-ylpent-1-enyl]phenol is sourced from PubChem (CID 135811006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).