[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate

C22H24O8 — CID 20610677

IUPAC[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(COOC2COC3C(OC(=O)c4ccc(OC)cc4)COC23)cc1
InChIInChI=1S/C22H24O8/c1-24-16-7-3-14(4-8-16)11-28-30-19-13-27-20-18(12-26-21(19)20)29-22(23)15-5-9-17(25-2)10-6-15/h3-10,18-21H,11-13H2,1-2H3
InChIKeyKGHGTYOKZQIIDF-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.54
Rot. Bonds8

About [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate

[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate (PubChem CID 20610677) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
PubChem CID20610677
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
SMILESCOc1ccc(COOC2COC3C(OC(=O)c4ccc(OC)cc4)COC23)cc1
InChIInChI=1S/C22H24O8/c1-24-16-7-3-14(4-8-16)11-28-30-19-13-27-20-18(12-26-21(19)20)29-22(23)15-5-9-17(25-2)10-6-15/h3-10,18-21H,11-13H2,1-2H3
InChIKeyKGHGTYOKZQIIDF-UHFFFAOYSA-N
XLogP2.54
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate?
The IUPAC name of [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate (CID 20610677) is [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate is COc1ccc(COOC2COC3C(OC(=O)c4ccc(OC)cc4)COC23)cc1.
What is the InChIKey of [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate?
The InChIKey is KGHGTYOKZQIIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-24-16-7-3-14(4-8-16)11-28-30-19-13-27-20-18(12-26-21(19)20)29-22(23)15-5-9-17(25-2)10-6-15/h3-10,18-21H,11-13H2,1-2H3.
What are the key properties of [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate?
[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate has a molecular weight of 416.43 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 20610677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).