4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol

C24H26BIO7S — CID 23889855

IUPAC4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO)CS3(=O)=O)c2ccccc2)cc(I)c1O
InChIInChI=1S/C24H26BIO7S/c1-32-21-11-15(10-19(26)24(21)28)9-17(16-5-3-2-4-6-16)7-8-20-23-18(13-27)14-34(30,31)22(23)12-25(29)33-20/h2-6,9-11,20,22,27-29H,7-8,12-14H2,1H3/b17-9-/t20-,22+/m1/s1
InChIKeyUWTBIMXRVMDNFT-KELKIYKKSA-N
MW596.25 g/mol
LogP3.29
Rot. Bonds7

About 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol

4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol (PubChem CID 23889855) has the molecular formula C24H26BIO7S and a molecular weight of 596.25 g/mol. Its IUPAC name is 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol
PubChem CID23889855
Molecular FormulaC24H26BIO7S
Molecular Weight596.25 g/mol
Exact Mass596.05
IUPAC Name4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol
SMILESCOc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO)CS3(=O)=O)c2ccccc2)cc(I)c1O
InChIInChI=1S/C24H26BIO7S/c1-32-21-11-15(10-19(26)24(21)28)9-17(16-5-3-2-4-6-16)7-8-20-23-18(13-27)14-34(30,31)22(23)12-25(29)33-20/h2-6,9-11,20,22,27-29H,7-8,12-14H2,1H3/b17-9-/t20-,22+/m1/s1
InChIKeyUWTBIMXRVMDNFT-KELKIYKKSA-N
XLogP3.29
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.25
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol?
The IUPAC name of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol (CID 23889855) is 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol.
What is the SMILES notation for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol?
The canonical SMILES for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol is COc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO)CS3(=O)=O)c2ccccc2)cc(I)c1O.
What is the InChIKey of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol?
The InChIKey is UWTBIMXRVMDNFT-KELKIYKKSA-N. The full InChI is InChI=1S/C24H26BIO7S/c1-32-21-11-15(10-19(26)24(21)28)9-17(16-5-3-2-4-6-16)7-8-20-23-18(13-27)14-34(30,31)22(23)12-25(29)33-20/h2-6,9-11,20,22,27-29H,7-8,12-14H2,1H3/b17-9-/t20-,22+/m1/s1.
What are the key properties of 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol?
4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol has a molecular weight of 596.25 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[(4R,7aS)-6-hydroxy-3-(hydroxymethyl)-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2-iodo-6-methoxyphenol is sourced from PubChem (CID 23889855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).