5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate

C44H65ClO10 — CID 91609753

About 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate

5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate (PubChem CID 91609753) has the molecular formula C44H65ClO10 and a molecular weight of 789.45 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate.

Molecular Properties

• Compound Name: 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate
• PubChem CID: 91609753
• Molecular Formula: C44H65ClO10
• Molecular Weight: 789.45 g/mol
• Exact Mass: 788.43
• IUPAC Name: 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate
• SMILES: CCCCCCOc1cc(CCl)cc(OCCCCCC)c1OCCCCCC.COC(=O)c1cc(C)c(C)c(C)c1.COC(=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C25H43ClO3.C11H14O2.C8H8O5/c1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3;1-7-5-10(11(12)13-4)6-8(2)9(7)3;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h19-20H,4-18,21H2,1-3H3;5-6H,1-4H3;2-3,9-11H,1H3
• InChIKey: CHFOUOXQYOLQPB-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.45
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate?

The IUPAC name of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate (CID 91609753) is 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate.

What is the SMILES notation for 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate?

The canonical SMILES for 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate is CCCCCCOc1cc(CCl)cc(OCCCCCC)c1OCCCCCC.COC(=O)c1cc(C)c(C)c(C)c1.COC(=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate?

The InChIKey is CHFOUOXQYOLQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClO3.C11H14O2.C8H8O5/c1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3;1-7-5-10(11(12)13-4)6-8(2)9(7)3;1-13-8(12)4-2-5(9)7(11)6(10)3-4/h19-20H,4-18,21H2,1-3H3;5-6H,1-4H3;2-3,9-11H,1H3.

What are the key properties of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate?

5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate has a molecular weight of 789.45 g/mol, XLogP of 11.29, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate is sourced from PubChem (CID 91609753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).