(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

C17H22BIO3 — CID 67554786

About (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (PubChem CID 67554786) has the molecular formula C17H22BIO3 and a molecular weight of 412.08 g/mol. Its IUPAC name is (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

• Compound Name: (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
• PubChem CID: 67554786
• Molecular Formula: C17H22BIO3
• Molecular Weight: 412.08 g/mol
• Exact Mass: 412.07
• IUPAC Name: (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
• SMILES: CC1(C)OB(c2ccc3c(c2)CCC(=O)[C@@H](I)C3)OC1(C)C
• InChI: InChI=1S/C17H22BIO3/c1-16(2)17(3,4)22-18(21-16)13-7-5-12-10-14(19)15(20)8-6-11(12)9-13/h5,7,9,14H,6,8,10H2,1-4H3/t14-/m0/s1
• InChIKey: NHYMSLVNBMHEDA-AWEZNQCLSA-N
• XLogP: 2.85
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.08
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

The IUPAC name of (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (CID 67554786) is (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

What is the SMILES notation for (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

The canonical SMILES for (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is CC1(C)OB(c2ccc3c(c2)CCC(=O)[C@@H](I)C3)OC1(C)C.

What is the InChIKey of (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

The InChIKey is NHYMSLVNBMHEDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22BIO3/c1-16(2)17(3,4)22-18(21-16)13-7-5-12-10-14(19)15(20)8-6-11(12)9-13/h5,7,9,14H,6,8,10H2,1-4H3/t14-/m0/s1.

What are the key properties of (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?

(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 412.08 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 67554786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).