[4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

C36H34O12 — CID 59118949

IUPAC[4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(COOc2ccc(COO[C@H]3CO[C@H]4C(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)CO[C@@H]34)cc2)cc1
InChIInChI=1S/C36H34O12/c1-39-27-11-3-23(4-12-27)19-43-47-30-13-5-24(6-14-30)20-44-48-32-22-42-33-31(21-41-34(32)33)46-36(38)26-9-17-29(18-10-26)45-35(37)25-7-15-28(40-2)16-8-25/h3-18,31-34H,19-22H2,1-2H3/t31?,32-,33-,34-/m0/s1
InChIKeyXIEMGCQZJAJRLL-GSSGUZCNSA-N
MW658.66 g/mol
LogP5.27
Rot. Bonds14

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

[4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 59118949) has the molecular formula C36H34O12 and a molecular weight of 658.66 g/mol. Its IUPAC name is [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
PubChem CID59118949
Molecular FormulaC36H34O12
Molecular Weight658.66 g/mol
Exact Mass658.21
IUPAC Name[4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(COOc2ccc(COO[C@H]3CO[C@H]4C(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)CO[C@@H]34)cc2)cc1
InChIInChI=1S/C36H34O12/c1-39-27-11-3-23(4-12-27)19-43-47-30-13-5-24(6-14-30)20-44-48-32-22-42-33-31(21-41-34(32)33)46-36(38)26-9-17-29(18-10-26)45-35(37)25-7-15-28(40-2)16-8-25/h3-18,31-34H,19-22H2,1-2H3/t31?,32-,33-,34-/m0/s1
InChIKeyXIEMGCQZJAJRLL-GSSGUZCNSA-N
XLogP5.27
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 59118949) is [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is COc1ccc(COOc2ccc(COO[C@H]3CO[C@H]4C(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)CO[C@@H]34)cc2)cc1.
What is the InChIKey of [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The InChIKey is XIEMGCQZJAJRLL-GSSGUZCNSA-N. The full InChI is InChI=1S/C36H34O12/c1-39-27-11-3-23(4-12-27)19-43-47-30-13-5-24(6-14-30)20-44-48-32-22-42-33-31(21-41-34(32)33)46-36(38)26-9-17-29(18-10-26)45-35(37)25-7-15-28(40-2)16-8-25/h3-18,31-34H,19-22H2,1-2H3/t31?,32-,33-,34-/m0/s1.
What are the key properties of [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
[4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 658.66 g/mol, XLogP of 5.27, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3aS,6S,6aR)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 59118949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).