2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal

C51H58O19 — CID 126658537

About 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal

2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal (PubChem CID 126658537) has the molecular formula C51H58O19 and a molecular weight of 975.01 g/mol. Its IUPAC name is 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal.

Molecular Properties

• Compound Name: 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal
• PubChem CID: 126658537
• Molecular Formula: C51H58O19
• Molecular Weight: 975.01 g/mol
• Exact Mass: 974.36
• IUPAC Name: 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal
• SMILES: COc1cc(C(CO)C(O)c2cc(OC)c(O)c(Oc3ccc(C4OCC5C(c6cc(OC)c(O)c(-c7cc(C(O)C(CO)OC)cc(OC)c7OC(C=O)CO)c6)OCC45)cc3OC)c2)ccc1O
• InChI: InChI=1S/C51H58O19/c1-61-38-13-25(7-9-36(38)56)33(21-54)45(57)28-15-41(64-4)48(60)42(16-28)70-37-10-8-26(14-39(37)62-2)49-34-23-68-50(35(34)24-67-49)29-12-31(47(59)40(18-29)63-3)32-11-27(46(58)44(22-55)66-6)17-43(65-5)51(32)69-30(19-52)20-53/h7-19,30,33-35,44-46,49-50,53-60H,20-24H2,1-6H3
• InChIKey: MLMXDIGXUZMYJA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 271.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	975.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal?

The IUPAC name of 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal (CID 126658537) is 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal.

What is the SMILES notation for 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal?

The canonical SMILES for 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal is COc1cc(C(CO)C(O)c2cc(OC)c(O)c(Oc3ccc(C4OCC5C(c6cc(OC)c(O)c(-c7cc(C(O)C(CO)OC)cc(OC)c7OC(C=O)CO)c6)OCC45)cc3OC)c2)ccc1O.

What is the InChIKey of 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal?

The InChIKey is MLMXDIGXUZMYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58O19/c1-61-38-13-25(7-9-36(38)56)33(21-54)45(57)28-15-41(64-4)48(60)42(16-28)70-37-10-8-26(14-39(37)62-2)49-34-23-68-50(35(34)24-67-49)29-12-31(47(59)40(18-29)63-3)32-11-27(46(58)44(22-55)66-6)17-43(65-5)51(32)69-30(19-52)20-53/h7-19,30,33-35,44-46,49-50,53-60H,20-24H2,1-6H3.

What are the key properties of 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal?

2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal has a molecular weight of 975.01 g/mol, XLogP of 5.17, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[3-[4-[5-[1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-hydroxy-3-methoxyphenoxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-4-(1,3-dihydroxy-2-methoxypropyl)-6-methoxyphenoxy]-3-hydroxypropanal is sourced from PubChem (CID 126658537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).