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

C21H28BFO5S — CID 23746652

IUPAC4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)CC)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C21H28BFO5S/c1-3-5-16-13-29(26,27)20-12-22(25)28-19(21(16)20)9-7-14(4-2)10-15-6-8-18(24)17(23)11-15/h6,8,10-11,19-20,24-25H,3-5,7,9,12-13H2,1-2H3/b14-10+/t19-,20+/m1/s1
InChIKeyXUINKHQYWITTJB-YWVOXXOLSA-N
MW422.33 g/mol
LogP3.88
Rot. Bonds7

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

4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol (PubChem CID 23746652) has the molecular formula C21H28BFO5S and a molecular weight of 422.33 g/mol. Its IUPAC name is 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol
PubChem CID23746652
Molecular FormulaC21H28BFO5S
Molecular Weight422.33 g/mol
Exact Mass422.17
IUPAC Name4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)CC)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C21H28BFO5S/c1-3-5-16-13-29(26,27)20-12-22(25)28-19(21(16)20)9-7-14(4-2)10-15-6-8-18(24)17(23)11-15/h6,8,10-11,19-20,24-25H,3-5,7,9,12-13H2,1-2H3/b14-10+/t19-,20+/m1/s1
InChIKeyXUINKHQYWITTJB-YWVOXXOLSA-N
XLogP3.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.88
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'}

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Related Compounds

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3-Fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol
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3-Fluoro-4-methanesulfonylmethylphenol
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2-Fluoro-4-(2-methanesulfonyl-ethyl)-phenol
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2-Fluoro-4-((methylsulfonyl)methyl)phenol
CID 89689520
[Bis(2-hydroxyethyl)-[(4-hydroxyphenyl)methyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139752796
3-Fluoro-4-(1-methylsulfonylethyl)phenol
CID 151775993
3,5-Difluoro-4-(1-methylsulfonylethyl)phenol
CID 168998295
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
2-fluoro-4-[(E,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-methyl-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-methylpent-1-enyl]phenol
CID 23746674
2-fluoro-4-[(Z,5R)-5-hydroxy-5-[(2R)-2-(hydroxymethyl)-4-(methoxymethyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]-2-phenylpent-1-enyl]phenol
CID 23746675

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol?
The IUPAC name of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol (CID 23746652) is 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol is CCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)CC)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol?
The InChIKey is XUINKHQYWITTJB-YWVOXXOLSA-N. The full InChI is InChI=1S/C21H28BFO5S/c1-3-5-16-13-29(26,27)20-12-22(25)28-19(21(16)20)9-7-14(4-2)10-15-6-8-18(24)17(23)11-15/h6,8,10-11,19-20,24-25H,3-5,7,9,12-13H2,1-2H3/b14-10+/t19-,20+/m1/s1.
What are the key properties of 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol?
4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol has a molecular weight of 422.33 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-ethylbut-1-enyl]-2-fluorophenol is sourced from PubChem (CID 23746652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).