3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate

C30H40O12 — CID 158247613

About 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate

3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate (PubChem CID 158247613) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate.

Molecular Properties

• Compound Name: 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate
• PubChem CID: 158247613
• Molecular Formula: C30H40O12
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.25
• IUPAC Name: 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate
• SMILES: CCC1(CC)COC1.COC(=O)c1ccc(OC)c(O)c1O.COC(=O)c1ccc(OC)c2c1OCC1(COC1)CO2
• InChI: InChI=1S/C14H16O6.C9H10O5.C7H14O/c1-16-10-4-3-9(13(15)17-2)11-12(10)20-8-14(7-19-11)5-18-6-14;1-13-6-4-3-5(9(12)14-2)7(10)8(6)11;1-3-7(4-2)5-8-6-7/h3-4H,5-8H2,1-2H3;3-4,10-11H,1-2H3;3-6H2,1-2H3
• InChIKey: GGHXIWXUVRRKQL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate?

The IUPAC name of 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate (CID 158247613) is 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate.

What is the SMILES notation for 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate?

The canonical SMILES for 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate is CCC1(CC)COC1.COC(=O)c1ccc(OC)c(O)c1O.COC(=O)c1ccc(OC)c2c1OCC1(COC1)CO2.

What is the InChIKey of 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate?

The InChIKey is GGHXIWXUVRRKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6.C9H10O5.C7H14O/c1-16-10-4-3-9(13(15)17-2)11-12(10)20-8-14(7-19-11)5-18-6-14;1-13-6-4-3-5(9(12)14-2)7(10)8(6)11;1-3-7(4-2)5-8-6-7/h3-4H,5-8H2,1-2H3;3-4,10-11H,1-2H3;3-6H2,1-2H3.

What are the key properties of 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate?

3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate has a molecular weight of 592.64 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diethyloxetane;methyl 2,3-dihydroxy-4-methoxybenzoate;methyl 6-methoxyspiro[2,4-dihydro-1,5-benzodioxepine-3,3'-oxetane]-9-carboxylate is sourced from PubChem (CID 158247613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).