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

C20H27BO5S — CID 23775777

IUPAC2-[(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
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H27BO5S/c1-3-6-16-13-27(24,25)19-12-21(23)26-18(20(16)19)10-9-14(2)11-15-7-4-5-8-17(15)22/h4-5,7-8,11,18-19,22-23H,3,6,9-10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1
InChIKeyCLQWLPYKDMPVSE-YYYKYCEESA-N
MW390.31 g/mol
LogP3.35
Rot. Bonds6

About 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

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 (PubChem CID 23775777) has the molecular formula C20H27BO5S and a molecular weight of 390.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID23775777
Molecular FormulaC20H27BO5S
Molecular Weight390.31 g/mol
Exact Mass390.17
IUPAC Name2-[(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
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H27BO5S/c1-3-6-16-13-27(24,25)19-12-21(23)26-18(20(16)19)10-9-14(2)11-15-7-4-5-8-17(15)22/h4-5,7-8,11,18-19,22-23H,3,6,9-10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1
InChIKeyCLQWLPYKDMPVSE-YYYKYCEESA-N
XLogP3.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.35
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is CLQWLPYKDMPVSE-YYYKYCEESA-N. The full InChI is InChI=1S/C20H27BO5S/c1-3-6-16-13-27(24,25)19-12-21(23)26-18(20(16)19)10-9-14(2)11-15-7-4-5-8-17(15)22/h4-5,7-8,11,18-19,22-23H,3,6,9-10,12-13H2,1-2H3/b14-11+/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 390.31 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23775777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).