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

C23H25BO5S — CID 23804854

IUPAC2-[(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
SMILESCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H25BO5S/c1-16-15-30(27,28)22-14-24(26)29-21(23(16)22)12-11-18(17-7-3-2-4-8-17)13-19-9-5-6-10-20(19)25/h2-10,13,21-22,25-26H,11-12,14-15H2,1H3/b18-13-/t21-,22+/m1/s1
InChIKeyNRUDWDXXIPQWBJ-QBZDTREQSA-N
MW424.33 g/mol
LogP3.71
Rot. Bonds5

About 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

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 (PubChem CID 23804854) has the molecular formula C23H25BO5S and a molecular weight of 424.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID23804854
Molecular FormulaC23H25BO5S
Molecular Weight424.33 g/mol
Exact Mass424.15
IUPAC Name2-[(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
SMILESCC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H25BO5S/c1-16-15-30(27,28)22-14-24(26)29-21(23(16)22)12-11-18(17-7-3-2-4-8-17)13-19-9-5-6-10-20(19)25/h2-10,13,21-22,25-26H,11-12,14-15H2,1H3/b18-13-/t21-,22+/m1/s1
InChIKeyNRUDWDXXIPQWBJ-QBZDTREQSA-N
XLogP3.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 53.71
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C2[C@@H](CC/C(=C/c3ccccc3O)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is NRUDWDXXIPQWBJ-QBZDTREQSA-N. The full InChI is InChI=1S/C23H25BO5S/c1-16-15-30(27,28)22-14-24(26)29-21(23(16)22)12-11-18(17-7-3-2-4-8-17)13-19-9-5-6-10-20(19)25/h2-10,13,21-22,25-26H,11-12,14-15H2,1H3/b18-13-/t21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 424.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23804854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).