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

C20H26BBrO5S — CID 23804868

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]-4-bromophenol
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cc(Br)ccc3O)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H26BBrO5S/c1-3-4-14-12-28(25,26)19-11-21(24)27-18(20(14)19)8-5-13(2)9-15-10-16(22)6-7-17(15)23/h6-7,9-10,18-19,23-24H,3-5,8,11-12H2,1-2H3/b13-9+/t18-,19+/m1/s1
InChIKeyRMNUILDNGFSCKY-AMVALYDKSA-N
MW469.21 g/mol
LogP4.11
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]-4-bromophenol

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 (PubChem CID 23804868) has the molecular formula C20H26BBrO5S and a molecular weight of 469.21 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]-4-bromophenol.

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]-4-bromophenol
PubChem CID23804868
Molecular FormulaC20H26BBrO5S
Molecular Weight469.21 g/mol
Exact Mass468.08
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]-4-bromophenol
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3cc(Br)ccc3O)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C20H26BBrO5S/c1-3-4-14-12-28(25,26)19-11-21(24)27-18(20(14)19)8-5-13(2)9-15-10-16(22)6-7-17(15)23/h6-7,9-10,18-19,23-24H,3-5,8,11-12H2,1-2H3/b13-9+/t18-,19+/m1/s1
InChIKeyRMNUILDNGFSCKY-AMVALYDKSA-N
XLogP4.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.21
LogP ≤ 54.11
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]-4-bromophenol?
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]-4-bromophenol (CID 23804868) 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]-4-bromophenol.
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]-4-bromophenol?
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]-4-bromophenol is CCCC1=C2[C@@H](CC/C(C)=C/c3cc(Br)ccc3O)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]-4-bromophenol?
The InChIKey is RMNUILDNGFSCKY-AMVALYDKSA-N. The full InChI is InChI=1S/C20H26BBrO5S/c1-3-4-14-12-28(25,26)19-11-21(24)27-18(20(14)19)8-5-13(2)9-15-10-16(22)6-7-17(15)23/h6-7,9-10,18-19,23-24H,3-5,8,11-12H2,1-2H3/b13-9+/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]-4-bromophenol?
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 has a molecular weight of 469.21 g/mol, XLogP of 4.11, 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]-4-bromophenol is sourced from PubChem (CID 23804868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).