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

C27H33BO5S — CID 23862063

IUPAC4-[(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
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C27H33BO5S/c1-4-8-23-17-34(31,32)25-16-28(30)33-24(26(23)25)12-11-22(21-9-6-5-7-10-21)15-20-13-18(2)27(29)19(3)14-20/h5-7,9-10,13-15,24-25,29-30H,4,8,11-12,16-17H2,1-3H3/b22-15-/t24-,25+/m1/s1
InChIKeyNNJFVZLCFAVWCH-JTELXJHWSA-N
MW480.44 g/mol
LogP5.10
Rot. Bonds7

About 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

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 (PubChem CID 23862063) has the molecular formula C27H33BO5S and a molecular weight of 480.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID23862063
Molecular FormulaC27H33BO5S
Molecular Weight480.44 g/mol
Exact Mass480.21
IUPAC Name4-[(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
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C27H33BO5S/c1-4-8-23-17-34(31,32)25-16-28(30)33-24(26(23)25)12-11-22(21-9-6-5-7-10-21)15-20-13-18(2)27(29)19(3)14-20/h5-7,9-10,13-15,24-25,29-30H,4,8,11-12,16-17H2,1-3H3/b22-15-/t24-,25+/m1/s1
InChIKeyNNJFVZLCFAVWCH-JTELXJHWSA-N
XLogP5.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.10
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C2[C@@H](CC/C(=C/c3cc(C)c(O)c(C)c3)c3ccccc3)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is NNJFVZLCFAVWCH-JTELXJHWSA-N. The full InChI is InChI=1S/C27H33BO5S/c1-4-8-23-17-34(31,32)25-16-28(30)33-24(26(23)25)12-11-22(21-9-6-5-7-10-21)15-20-13-18(2)27(29)19(3)14-20/h5-7,9-10,13-15,24-25,29-30H,4,8,11-12,16-17H2,1-3H3/b22-15-/t24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.44 g/mol, XLogP of 5.10, 7 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)-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 is sourced from PubChem (CID 23862063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).