[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

C45H42O15 — CID 59207251

About [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate

[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (PubChem CID 59207251) has the molecular formula C45H42O15 and a molecular weight of 822.82 g/mol. Its IUPAC name is [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
• PubChem CID: 59207251
• Molecular Formula: C45H42O15
• Molecular Weight: 822.82 g/mol
• Exact Mass: 822.25
• IUPAC Name: [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
• SMILES: C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H]4COC5C4OC[C@H]5OC(=O)c4ccc(C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C45H42O15/c1-3-38(46)52-24-6-4-5-7-25-53-45(51)58-35-22-16-31(17-23-35)42(48)56-33-18-12-30(13-19-33)41(47)57-34-20-14-32(15-21-34)44(50)60-37-27-55-39-36(26-54-40(37)39)59-43(49)29-10-8-28(2)9-11-29/h3,8-23,36-37,39-40H,1,4-7,24-27H2,2H3/t36-,37+,39?,40?/m1/s1
• InChIKey: NUTINSJLKHMWAG-PVWIOBODSA-N
• XLogP: 6.79
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.82
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?

The IUPAC name of [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate (CID 59207251) is [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate.

What is the SMILES notation for [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?

The canonical SMILES for [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O[C@H]4COC5C4OC[C@H]5OC(=O)c4ccc(C)cc4)cc3)cc2)cc1.

What is the InChIKey of [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?

The InChIKey is NUTINSJLKHMWAG-PVWIOBODSA-N. The full InChI is InChI=1S/C45H42O15/c1-3-38(46)52-24-6-4-5-7-25-53-45(51)58-35-22-16-31(17-23-35)42(48)56-33-18-12-30(13-19-33)41(47)57-34-20-14-32(15-21-34)44(50)60-37-27-55-39-36(26-54-40(37)39)59-43(49)29-10-8-28(2)9-11-29/h3,8-23,36-37,39-40H,1,4-7,24-27H2,2H3/t36-,37+,39?,40?/m1/s1.

What are the key properties of [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate?

[(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate has a molecular weight of 822.82 g/mol, XLogP of 6.79, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-6-[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 59207251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).