[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate

C36H34O10 — CID 20645979

IUPAC[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(COOc2ccc(COOC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(C)cc6)cc5)COC34)cc2)cc1
InChIInChI=1S/C36H34O10/c1-23-3-7-25(8-4-23)19-41-45-30-15-9-26(10-16-30)20-42-46-32-22-40-33-31(21-39-34(32)33)44-36(38)28-13-17-29(18-14-28)43-35(37)27-11-5-24(2)6-12-27/h3-18,31-34H,19-22H2,1-2H3
InChIKeyPDSYZKYCCDDTKS-UHFFFAOYSA-N
MW626.66 g/mol
LogP5.87
Rot. Bonds12

About [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate

[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate (PubChem CID 20645979) has the molecular formula C36H34O10 and a molecular weight of 626.66 g/mol. Its IUPAC name is [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
PubChem CID20645979
Molecular FormulaC36H34O10
Molecular Weight626.66 g/mol
Exact Mass626.22
IUPAC Name[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(COOc2ccc(COOC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(C)cc6)cc5)COC34)cc2)cc1
InChIInChI=1S/C36H34O10/c1-23-3-7-25(8-4-23)19-41-45-30-15-9-26(10-16-30)20-42-46-32-22-40-33-31(21-39-34(32)33)44-36(38)28-13-17-29(18-14-28)43-35(37)27-11-5-24(2)6-12-27/h3-18,31-34H,19-22H2,1-2H3
InChIKeyPDSYZKYCCDDTKS-UHFFFAOYSA-N
XLogP5.87
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate (CID 20645979) is [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate is Cc1ccc(COOc2ccc(COOC3COC4C(OC(=O)c5ccc(OC(=O)c6ccc(C)cc6)cc5)COC34)cc2)cc1.
What is the InChIKey of [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
The InChIKey is PDSYZKYCCDDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O10/c1-23-3-7-25(8-4-23)19-41-45-30-15-9-26(10-16-30)20-42-46-32-22-40-33-31(21-39-34(32)33)44-36(38)28-13-17-29(18-14-28)43-35(37)27-11-5-24(2)6-12-27/h3-18,31-34H,19-22H2,1-2H3.
What are the key properties of [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate?
[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate has a molecular weight of 626.66 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 20645979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).