[4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C39H36O12 — CID 162974835

About [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162974835) has the molecular formula C39H36O12 and a molecular weight of 696.71 g/mol. Its IUPAC name is [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162974835
• Molecular Formula: C39H36O12
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.22
• IUPAC Name: [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)Oc2ccc([C@H]3OC[C@H]4[C@H]3CO[C@H]4c3ccc(OC(=O)C=Cc4ccc(O)c(O)c4)c(OC)c3)cc2OC)ccc1O
• InChI: InChI=1S/C39H36O12/c1-45-33-17-23(5-11-29(33)41)7-15-37(44)51-32-13-9-25(19-35(32)47-3)39-27-21-48-38(26(27)20-49-39)24-8-12-31(34(18-24)46-2)50-36(43)14-6-22-4-10-28(40)30(42)16-22/h4-19,26-27,38-42H,20-21H2,1-3H3/t26-,27+,38-,39+/m0/s1
• InChIKey: PSNNVYMUJMAFMB-BEHBUJAYSA-N
• XLogP: 6.14
• TPSA: 159.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162974835) is [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)Oc2ccc([C@H]3OC[C@H]4[C@H]3CO[C@H]4c3ccc(OC(=O)C=Cc4ccc(O)c(O)c4)c(OC)c3)cc2OC)ccc1O.

What is the InChIKey of [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is PSNNVYMUJMAFMB-BEHBUJAYSA-N. The full InChI is InChI=1S/C39H36O12/c1-45-33-17-23(5-11-29(33)41)7-15-37(44)51-32-13-9-25(19-35(32)47-3)39-27-21-48-38(26(27)20-49-39)24-8-12-31(34(18-24)46-2)50-36(43)14-6-22-4-10-28(40)30(42)16-22/h4-19,26-27,38-42H,20-21H2,1-3H3/t26-,27+,38-,39+/m0/s1.

What are the key properties of [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 696.71 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162974835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).