2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde

C17H23BO5S — CID 170803623

About 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde

2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde (PubChem CID 170803623) has the molecular formula C17H23BO5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde.

Molecular Properties

• Compound Name: 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
• PubChem CID: 170803623
• Molecular Formula: C17H23BO5S
• Molecular Weight: 350.25 g/mol
• Exact Mass: 350.14
• IUPAC Name: 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
• SMILES: COc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(C=O)c1O
• InChI: InChI=1S/C17H23BO5S/c1-16(2)17(3,4)23-18(22-16)12(10-24)8-11-6-7-14(21-5)15(20)13(11)9-19/h6-9,20,24H,10H2,1-5H3
• InChIKey: LWWCYSSGYAWTIO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 64.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.25
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?

The IUPAC name of 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde (CID 170803623) is 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde.

What is the SMILES notation for 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?

The canonical SMILES for 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde is COc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(C=O)c1O.

What is the InChIKey of 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?

The InChIKey is LWWCYSSGYAWTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO5S/c1-16(2)17(3,4)23-18(22-16)12(10-24)8-11-6-7-14(21-5)15(20)13(11)9-19/h6-9,20,24H,10H2,1-5H3.

What are the key properties of 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?

2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde has a molecular weight of 350.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-methoxy-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde is sourced from PubChem (CID 170803623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).