Tri-o-thymotide methyl bromide

C₃₄H₃₉BrO₆ — CID 131720578

About Tri-o-thymotide methyl bromide

Tri-o-thymotide methyl bromide (PubChem CID 131720578) has the molecular formula C₃₄H₃₉BrO₆ and a molecular weight of 623.58 g/mol. Its IUPAC name is bromomethane;5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione.

Molecular Properties

• Compound Name: Tri-o-thymotide methyl bromide
• PubChem CID: 131720578
• Molecular Formula: C₃₄H₃₉BrO₆
• Molecular Weight: 623.58 g/mol
• Exact Mass: 622.19
• IUPAC Name: bromomethane;5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione
• SMILES: CBr.Cc1ccc(C(C)C)c2c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)O2
• InChI: InChI=1S/C33H36O6.CH3Br/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34;1-2/h10-18H,1-9H3;1H3
• InChIKey: VPWJVWNZPFGHKW-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.58
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tri-o-thymotide methyl bromide?

The IUPAC name of Tri-o-thymotide methyl bromide (CID 131720578) is bromomethane;5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione.

What is the SMILES notation for Tri-o-thymotide methyl bromide?

The canonical SMILES for Tri-o-thymotide methyl bromide is CBr.Cc1ccc(C(C)C)c2c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)Oc1c(C(C)C)ccc(C)c1C(=O)O2.

What is the InChIKey of Tri-o-thymotide methyl bromide?

The InChIKey is VPWJVWNZPFGHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O6.CH3Br/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34;1-2/h10-18H,1-9H3;1H3.

What are the key properties of Tri-o-thymotide methyl bromide?

Tri-o-thymotide methyl bromide has a molecular weight of 623.58 g/mol, XLogP of 8.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tri-o-thymotide methyl bromide is sourced from PubChem (CID 131720578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131720578 — identifiers, structure, computed properties (public domain)

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