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

C24H26BFO5S — CID 23804867

IUPAC4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C24H26BFO5S/c1-2-17-15-32(29,30)23-14-25(28)31-22(24(17)23)11-9-19(18-6-4-3-5-7-18)12-16-8-10-21(27)20(26)13-16/h3-8,10,12-13,22-23,27-28H,2,9,11,14-15H2,1H3/b19-12-/t22-,23+/m1/s1
InChIKeyBTHJEIJNUXDTAN-FIZWJUEBSA-N
MW456.34 g/mol
LogP4.24
Rot. Bonds6

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

4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol (PubChem CID 23804867) has the molecular formula C24H26BFO5S and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-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)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
PubChem CID23804867
Molecular FormulaC24H26BFO5S
Molecular Weight456.34 g/mol
Exact Mass456.16
IUPAC Name4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C24H26BFO5S/c1-2-17-15-32(29,30)23-14-25(28)31-22(24(17)23)11-9-19(18-6-4-3-5-7-18)12-16-8-10-21(27)20(26)13-16/h3-8,10,12-13,22-23,27-28H,2,9,11,14-15H2,1H3/b19-12-/t22-,23+/m1/s1
InChIKeyBTHJEIJNUXDTAN-FIZWJUEBSA-N
XLogP4.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.24
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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Related Compounds

4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135775479
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]-2,6-dimethylphenol
CID 23862063
4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol
CID 23889855
2-[(Z)-4-[(4R,7aS)-6-hydroxy-3-methyl-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]phenol
CID 23804854
(4R,6aR,9aS,9bR)-5-ethyl-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-2-hydroxy-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833972
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]phenol
CID 23775777
2-fluoro-4-[(Z)-4-(2-hydroxy-5-pent-1-en-2-yl-3,6-dihydrooxaborinin-6-yl)-2-phenylbut-1-enyl]phenol
CID 23973792
2-[(E)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-methylbut-1-enyl]-4-bromophenol
CID 23804868
(4R,6aR,9aS,9bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23746917
4-[(Z)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-pyridin-2-ylbut-1-enyl]-2-fluorophenol
CID 135757571
(4R,6aR,12aS,12bR)-5-ethyl-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23746725
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
CID 135757563

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-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)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol (CID 23804867) is 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-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)-3-ethyl-6-hydroxy-1,1-dioxo-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)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol is CCC1=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)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol?
The InChIKey is BTHJEIJNUXDTAN-FIZWJUEBSA-N. The full InChI is InChI=1S/C24H26BFO5S/c1-2-17-15-32(29,30)23-14-25(28)31-22(24(17)23)11-9-19(18-6-4-3-5-7-18)12-16-8-10-21(27)20(26)13-16/h3-8,10,12-13,22-23,27-28H,2,9,11,14-15H2,1H3/b19-12-/t22-,23+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol?
4-[(Z)-4-[(4R,7aS)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol has a molecular weight of 456.34 g/mol, XLogP of 4.24, 6 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)-3-ethyl-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-fluorophenol is sourced from PubChem (CID 23804867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).