[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol

C23H28BNO6S — CID 23775783

IUPAC[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H28BNO6S/c1-2-5-17-15-32(28,29)22-13-24(27)31-21(23(17)22)10-7-16(20-6-3-4-11-25-20)12-18-8-9-19(14-26)30-18/h3-4,6,8-9,11-12,21-22,26-27H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1
InChIKeyZFAWZSCKZDHUSL-UUOUJJQOSA-N
MW457.36 g/mol
LogP3.26
Rot. Bonds8

About [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol

[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23775783) has the molecular formula C23H28BNO6S and a molecular weight of 457.36 g/mol. Its IUPAC name is [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
PubChem CID23775783
Molecular FormulaC23H28BNO6S
Molecular Weight457.36 g/mol
Exact Mass457.17
IUPAC Name[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C23H28BNO6S/c1-2-5-17-15-32(28,29)22-13-24(27)31-21(23(17)22)10-7-16(20-6-3-4-11-25-20)12-18-8-9-19(14-26)30-18/h3-4,6,8-9,11-12,21-22,26-27H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1
InChIKeyZFAWZSCKZDHUSL-UUOUJJQOSA-N
XLogP3.26
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The IUPAC name of [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (CID 23775783) is [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The canonical SMILES for [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is CCCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1.
What is the InChIKey of [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is ZFAWZSCKZDHUSL-UUOUJJQOSA-N. The full InChI is InChI=1S/C23H28BNO6S/c1-2-5-17-15-32(28,29)22-13-24(27)31-21(23(17)22)10-7-16(20-6-3-4-11-25-20)12-18-8-9-19(14-26)30-18/h3-4,6,8-9,11-12,21-22,26-27H,2,5,7,10,13-15H2,1H3/b16-12-/t21-,22+/m1/s1.
What are the key properties of [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
[5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol has a molecular weight of 457.36 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is sourced from PubChem (CID 23775783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).