(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate

C32H41NO12 — CID 91011232

About (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate

(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate (PubChem CID 91011232) has the molecular formula C32H41NO12 and a molecular weight of 631.68 g/mol. Its IUPAC name is (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate.

Molecular Properties

• Compound Name: (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate
• PubChem CID: 91011232
• Molecular Formula: C32H41NO12
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.26
• IUPAC Name: (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate
• SMILES: CCC(C)COc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OCC(C=O)(NC(=O)OC(C)(C)C)C(C)O
• InChI: InChI=1S/C32H41NO12/c1-8-20(2)16-40-26-14-13-23(28(37)42-19-43-29(38)24-11-9-10-12-25(24)44-22(4)36)15-27(26)41-18-32(17-34,21(3)35)33-30(39)45-31(5,6)7/h9-15,17,20-21,35H,8,16,18-19H2,1-7H3,(H,33,39)
• InChIKey: SHPZKVIQNZQTKF-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate?

The IUPAC name of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate (CID 91011232) is (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate.

What is the SMILES notation for (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate?

The canonical SMILES for (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate is CCC(C)COc1ccc(C(=O)OCOC(=O)c2ccccc2OC(C)=O)cc1OCC(C=O)(NC(=O)OC(C)(C)C)C(C)O.

What is the InChIKey of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate?

The InChIKey is SHPZKVIQNZQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO12/c1-8-20(2)16-40-26-14-13-23(28(37)42-19-43-29(38)24-11-9-10-12-25(24)44-22(4)36)15-27(26)41-18-32(17-34,21(3)35)33-30(39)45-31(5,6)7/h9-15,17,20-21,35H,8,16,18-19H2,1-7H3,(H,33,39).

What are the key properties of (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate?

(2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate has a molecular weight of 631.68 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyloxybenzoyl)oxymethyl 3-[2-formyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-4-(2-methylbutoxy)benzoate is sourced from PubChem (CID 91011232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).