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

C22H30BFO5S — CID 23775792

IUPAC4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol
SMILESCCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)CS2(=O)=O
InChIInChI=1S/C22H30BFO5S/c1-4-5-15(10-16-6-8-19(25)18(24)11-16)7-9-20-22-17(14(2)3)13-30(27,28)21(22)12-23(26)29-20/h6,8,10-11,14,20-21,25-26H,4-5,7,9,12-13H2,1-3H3/b15-10+/t20-,21+/m1/s1
InChIKeyIVWRGFPLTHPEFR-HJWSIBNYSA-N
MW436.35 g/mol
LogP4.12
Rot. Bonds7

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

4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol (PubChem CID 23775792) has the molecular formula C22H30BFO5S and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol
PubChem CID23775792
Molecular FormulaC22H30BFO5S
Molecular Weight436.35 g/mol
Exact Mass436.19
IUPAC Name4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol
SMILESCCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)CS2(=O)=O
InChIInChI=1S/C22H30BFO5S/c1-4-5-15(10-16-6-8-19(25)18(24)11-16)7-9-20-22-17(14(2)3)13-30(27,28)21(22)12-23(26)29-20/h6,8,10-11,14,20-21,25-26H,4-5,7,9,12-13H2,1-3H3/b15-10+/t20-,21+/m1/s1
InChIKeyIVWRGFPLTHPEFR-HJWSIBNYSA-N
XLogP4.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol?
The IUPAC name of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol (CID 23775792) is 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol is CCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)CS2(=O)=O.
What is the InChIKey of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol?
The InChIKey is IVWRGFPLTHPEFR-HJWSIBNYSA-N. The full InChI is InChI=1S/C22H30BFO5S/c1-4-5-15(10-16-6-8-19(25)18(24)11-16)7-9-20-22-17(14(2)3)13-30(27,28)21(22)12-23(26)29-20/h6,8,10-11,14,20-21,25-26H,4-5,7,9,12-13H2,1-3H3/b15-10+/t20-,21+/m1/s1.
What are the key properties of 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol?
4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol has a molecular weight of 436.35 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propan-2-yl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]ethyl]pent-1-enyl]-2-fluorophenol is sourced from PubChem (CID 23775792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).