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

C32H34O13 — CID 58890249

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

[(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 58890249) has the molecular formula C32H34O13 and a molecular weight of 626.61 g/mol. Its IUPAC name is [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
• PubChem CID: 58890249
• Molecular Formula: C32H34O13
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.20
• IUPAC Name: [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
• SMILES: C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@H]4OC(C)=O)cc2)cc1
• InChI: InChI=1S/C32H34O13/c1-3-27(34)38-16-6-4-5-7-17-39-32(37)44-24-14-10-21(11-15-24)30(35)43-23-12-8-22(9-13-23)31(36)45-26-19-41-28-25(42-20(2)33)18-40-29(26)28/h3,8-15,25-26,28-29H,1,4-7,16-19H2,2H3/t25-,26+,28?,29?/m1/s1
• InChIKey: SHGWEKRHPRLPQL-UJDQGEGXSA-N
• XLogP: 3.97
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?

The IUPAC name of [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate (CID 58890249) is [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate.

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

The canonical SMILES for [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate is C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@H]3COC4C3OC[C@H]4OC(C)=O)cc2)cc1.

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

The InChIKey is SHGWEKRHPRLPQL-UJDQGEGXSA-N. The full InChI is InChI=1S/C32H34O13/c1-3-27(34)38-16-6-4-5-7-17-39-32(37)44-24-14-10-21(11-15-24)30(35)43-23-12-8-22(9-13-23)31(36)45-26-19-41-28-25(42-20(2)33)18-40-29(26)28/h3,8-15,25-26,28-29H,1,4-7,16-19H2,2H3/t25-,26+,28?,29?/m1/s1.

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

[(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 626.61 g/mol, XLogP of 3.97, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 58890249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).