4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol

C28H28O7 — CID 56674691

About 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol

4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol (PubChem CID 56674691) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol.

Molecular Properties

• Compound Name: 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol
• PubChem CID: 56674691
• Molecular Formula: C28H28O7
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.18
• IUPAC Name: 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol
• SMILES: COc1cc(C2OCC3C(c4ccc(O)cc4)OCC23)cc2c1OC(c1ccc(O)cc1)C2CO
• InChI: InChI=1S/C28H28O7/c1-32-24-11-17(10-20-21(12-29)27(35-28(20)24)16-4-8-19(31)9-5-16)26-23-14-33-25(22(23)13-34-26)15-2-6-18(30)7-3-15/h2-11,21-23,25-27,29-31H,12-14H2,1H3
• InChIKey: RTNCSBDPDVORAW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol (CID 56674691) is 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol.

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

The canonical SMILES for 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol is COc1cc(C2OCC3C(c4ccc(O)cc4)OCC23)cc2c1OC(c1ccc(O)cc1)C2CO.

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

The InChIKey is RTNCSBDPDVORAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O7/c1-32-24-11-17(10-20-21(12-29)27(35-28(20)24)16-4-8-19(31)9-5-16)26-23-14-33-25(22(23)13-34-26)15-2-6-18(30)7-3-15/h2-11,21-23,25-27,29-31H,12-14H2,1H3.

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

4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol has a molecular weight of 476.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol is sourced from PubChem (CID 56674691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).