[(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate

C34H32O8 — CID 59118951

IUPAC[(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate
SMILESO=C(OC1CO[C@H]2[C@@H](OOCc3ccc(OCc4ccccc4)cc3)CO[C@@H]12)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H32O8/c35-34(27-13-17-29(18-14-27)37-20-25-9-5-2-6-10-25)41-30-22-38-33-31(23-39-32(30)33)42-40-21-26-11-15-28(16-12-26)36-19-24-7-3-1-4-8-24/h1-18,30-33H,19-23H2/t30?,31-,32-,33-/m0/s1
InChIKeyNYTDHAWJGXTTHA-UCJDAUIDSA-N
MW568.62 g/mol
LogP5.68
Rot. Bonds12

About [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate

[(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate (PubChem CID 59118951) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate
PubChem CID59118951
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name[(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate
SMILESO=C(OC1CO[C@H]2[C@@H](OOCc3ccc(OCc4ccccc4)cc3)CO[C@@H]12)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C34H32O8/c35-34(27-13-17-29(18-14-27)37-20-25-9-5-2-6-10-25)41-30-22-38-33-31(23-39-32(30)33)42-40-21-26-11-15-28(16-12-26)36-19-24-7-3-1-4-8-24/h1-18,30-33H,19-23H2/t30?,31-,32-,33-/m0/s1
InChIKeyNYTDHAWJGXTTHA-UCJDAUIDSA-N
XLogP5.68
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.68
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 [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate (CID 59118951) is [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate is O=C(OC1CO[C@H]2[C@@H](OOCc3ccc(OCc4ccccc4)cc3)CO[C@@H]12)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate?
The InChIKey is NYTDHAWJGXTTHA-UCJDAUIDSA-N. The full InChI is InChI=1S/C34H32O8/c35-34(27-13-17-29(18-14-27)37-20-25-9-5-2-6-10-25)41-30-22-38-33-31(23-39-32(30)33)42-40-21-26-11-15-28(16-12-26)36-19-24-7-3-1-4-8-24/h1-18,30-33H,19-23H2/t30?,31-,32-,33-/m0/s1.
What are the key properties of [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate?
[(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate has a molecular weight of 568.62 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aR)-6-[(4-phenylmethoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 59118951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).