[4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

C36H30O12 — CID 59203799

IUPAC[4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4C3OC[C@@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H30O12/c1-41-25-11-3-21(4-12-25)33(37)45-27-15-7-23(8-16-27)35(39)47-29-19-43-32-30(20-44-31(29)32)48-36(40)24-9-17-28(18-10-24)46-34(38)22-5-13-26(42-2)14-6-22/h3-18,29-32H,19-20H2,1-2H3/t29-,30?,31?,32?/m0/s1
InChIKeyZOQGSMLTFUCHFF-IFYULNIQSA-N
MW654.62 g/mol
LogP4.69
Rot. Bonds10

About [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate

[4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (PubChem CID 59203799) has the molecular formula C36H30O12 and a molecular weight of 654.62 g/mol. Its IUPAC name is [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
PubChem CID59203799
Molecular FormulaC36H30O12
Molecular Weight654.62 g/mol
Exact Mass654.17
IUPAC Name[4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4C3OC[C@@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H30O12/c1-41-25-11-3-21(4-12-25)33(37)45-27-15-7-23(8-16-27)35(39)47-29-19-43-32-30(20-44-31(29)32)48-36(40)24-9-17-28(18-10-24)46-34(38)22-5-13-26(42-2)14-6-22/h3-18,29-32H,19-20H2,1-2H3/t29-,30?,31?,32?/m0/s1
InChIKeyZOQGSMLTFUCHFF-IFYULNIQSA-N
XLogP4.69
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate (CID 59203799) is [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(=O)OC3COC4C3OC[C@@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
The InChIKey is ZOQGSMLTFUCHFF-IFYULNIQSA-N. The full InChI is InChI=1S/C36H30O12/c1-41-25-11-3-21(4-12-25)33(37)45-27-15-7-23(8-16-27)35(39)47-29-19-43-32-30(20-44-31(29)32)48-36(40)24-9-17-28(18-10-24)46-34(38)22-5-13-26(42-2)14-6-22/h3-18,29-32H,19-20H2,1-2H3/t29-,30?,31?,32?/m0/s1.
What are the key properties of [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate?
[4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate has a molecular weight of 654.62 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6S)-6-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 59203799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).