3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

C40H42O13 — CID 14017337

About 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one (PubChem CID 14017337) has the molecular formula C40H42O13 and a molecular weight of 730.76 g/mol. Its IUPAC name is 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• PubChem CID: 14017337
• Molecular Formula: C40H42O13
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.26
• IUPAC Name: 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• SMILES: COc1cc(C(=O)C(CO)c2cc(C3OCC4C(c5cc(OC)c6c(c5)C(CO)C(c5ccc(O)c(OC)c5)O6)OCC34)cc(OC)c2O)ccc1O
• InChI: InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3
• InChIKey: FZLRBYMBYSTTFS-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 182.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?

The IUPAC name of 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one (CID 14017337) is 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one.

What is the SMILES notation for 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?

The canonical SMILES for 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one is COc1cc(C(=O)C(CO)c2cc(C3OCC4C(c5cc(OC)c6c(c5)C(CO)C(c5ccc(O)c(OC)c5)O6)OCC34)cc(OC)c2O)ccc1O.

What is the InChIKey of 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?

The InChIKey is FZLRBYMBYSTTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O13/c1-47-31-11-19(5-7-29(31)43)35(45)25(15-41)23-9-21(13-33(49-3)36(23)46)37-27-17-52-38(28(27)18-51-37)22-10-24-26(16-42)39(53-40(24)34(14-22)50-4)20-6-8-30(44)32(12-20)48-2/h5-14,25-28,37-39,41-44,46H,15-18H2,1-4H3.

What are the key properties of 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one?

3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one has a molecular weight of 730.76 g/mol, XLogP of 5.08, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[2-hydroxy-5-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 14017337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).