4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol

C25H28BFO5S — CID 23746653

IUPAC4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C25H28BFO5S/c1-2-6-20-16-33(30,31)24-15-26(29)32-23(25(20)24)12-10-19(18-7-4-3-5-8-18)13-17-9-11-22(28)21(27)14-17/h3-5,7-9,11,13-14,23-24,28-29H,2,6,10,12,15-16H2,1H3/b19-13-/t23-,24+/m1/s1
InChIKeyPWGIFQZZMWFKQU-ZLBJXFNLSA-N
MW470.37 g/mol
LogP4.63
Rot. Bonds7

About 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol

4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol (PubChem CID 23746653) has the molecular formula C25H28BFO5S and a molecular weight of 470.37 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
PubChem CID23746653
Molecular FormulaC25H28BFO5S
Molecular Weight470.37 g/mol
Exact Mass470.17
IUPAC Name4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C25H28BFO5S/c1-2-6-20-16-33(30,31)24-15-26(29)32-23(25(20)24)12-10-19(18-7-4-3-5-8-18)13-17-9-11-22(28)21(27)14-17/h3-5,7-9,11,13-14,23-24,28-29H,2,6,10,12,15-16H2,1H3/b19-13-/t23-,24+/m1/s1
InChIKeyPWGIFQZZMWFKQU-ZLBJXFNLSA-N
XLogP4.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol?
The IUPAC name of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol (CID 23746653) is 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol?
The InChIKey is PWGIFQZZMWFKQU-ZLBJXFNLSA-N. The full InChI is InChI=1S/C25H28BFO5S/c1-2-6-20-16-33(30,31)24-15-26(29)32-23(25(20)24)12-10-19(18-7-4-3-5-8-18)13-17-9-11-22(28)21(27)14-17/h3-5,7-9,11,13-14,23-24,28-29H,2,6,10,12,15-16H2,1H3/b19-13-/t23-,24+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol?
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol has a molecular weight of 470.37 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol is sourced from PubChem (CID 23746653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).