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

C22H26BNO7S — CID 23775784

IUPAC[5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C22H26BNO7S/c1-29-13-16-14-32(27,28)21-11-23(26)31-20(22(16)21)8-5-15(19-4-2-3-9-24-19)10-17-6-7-18(12-25)30-17/h2-4,6-7,9-10,20-21,25-26H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1
InChIKeyHKOYSVGXMSURJK-JHUWOBQZSA-N
MW459.33 g/mol
LogP2.11
Rot. Bonds8

About [5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-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-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (PubChem CID 23775784) has the molecular formula C22H26BNO7S and a molecular weight of 459.33 g/mol. Its IUPAC name is [5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-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-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
PubChem CID23775784
Molecular FormulaC22H26BNO7S
Molecular Weight459.33 g/mol
Exact Mass459.15
IUPAC Name[5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol
SMILESCOCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OB(O)C[C@@H]2S(=O)(=O)C1
InChIInChI=1S/C22H26BNO7S/c1-29-13-16-14-32(27,28)21-11-23(26)31-20(22(16)21)8-5-15(19-4-2-3-9-24-19)10-17-6-7-18(12-25)30-17/h2-4,6-7,9-10,20-21,25-26H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1
InChIKeyHKOYSVGXMSURJK-JHUWOBQZSA-N
XLogP2.11
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-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-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol (CID 23775784) is [5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-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-3-(methoxymethyl)-1,1-dioxo-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-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol is COCC1=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-3-(methoxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]furan-2-yl]methanol?
The InChIKey is HKOYSVGXMSURJK-JHUWOBQZSA-N. The full InChI is InChI=1S/C22H26BNO7S/c1-29-13-16-14-32(27,28)21-11-23(26)31-20(22(16)21)8-5-15(19-4-2-3-9-24-19)10-17-6-7-18(12-25)30-17/h2-4,6-7,9-10,20-21,25-26H,5,8,11-14H2,1H3/b15-10-/t20-,21+/m1/s1.
What are the key properties of [5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-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-3-(methoxymethyl)-1,1-dioxo-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 459.33 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(methoxymethyl)-1,1-dioxo-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 23775784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).