3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

C76H64O20 — CID 162853534

About 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol (PubChem CID 162853534) has the molecular formula C76H64O20 and a molecular weight of 1297.33 g/mol. Its IUPAC name is 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol.

Molecular Properties

• Compound Name: 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• PubChem CID: 162853534
• Molecular Formula: C76H64O20
• Molecular Weight: 1297.33 g/mol
• Exact Mass: 1296.40
• IUPAC Name: 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• SMILES: OCC1OC(Oc2cc(O)cc(CC(c3ccc(O)cc3)c3c(O)c4c5c6c3OC(c3ccc(O)cc3)C6c3cc(O)cc(O)c3C(c3ccc(O)cc3)C5C(c3ccc(O)cc3)C4c3cc(O)cc4c3C(c3cc(O)cc(O)c3)C(c3ccc(O)cc3)O4)c2)C(O)C(O)C1O
• InChI: InChI=1S/C76H64O20/c77-32-56-69(89)71(91)72(92)76(95-56)93-50-22-33(21-45(83)27-50)23-51(34-1-11-40(78)12-2-34)64-70(90)67-62(53-29-49(87)31-55-61(53)59(39-24-46(84)26-47(85)25-39)73(94-55)37-7-17-43(81)18-8-37)58(36-5-15-42(80)16-6-36)65-57(35-3-13-41(79)14-4-35)60-52(28-48(86)30-54(60)88)63-68(66(65)67)75(64)96-74(63)38-9-19-44(82)20-10-38/h1-22,24-31,51,56-59,62-63,65,69,71-74,76-92H,23,32H2
• InChIKey: WMPBMVQBTNKOKJ-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 360.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.33
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

The IUPAC name of 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol (CID 162853534) is 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol.

What is the SMILES notation for 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

The canonical SMILES for 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol is OCC1OC(Oc2cc(O)cc(CC(c3ccc(O)cc3)c3c(O)c4c5c6c3OC(c3ccc(O)cc3)C6c3cc(O)cc(O)c3C(c3ccc(O)cc3)C5C(c3ccc(O)cc3)C4c3cc(O)cc4c3C(c3cc(O)cc(O)c3)C(c3ccc(O)cc3)O4)c2)C(O)C(O)C1O.

What is the InChIKey of 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

The InChIKey is WMPBMVQBTNKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H64O20/c77-32-56-69(89)71(91)72(92)76(95-56)93-50-22-33(21-45(83)27-50)23-51(34-1-11-40(78)12-2-34)64-70(90)67-62(53-29-49(87)31-55-61(53)59(39-24-46(84)26-47(85)25-39)73(94-55)37-7-17-43(81)18-8-37)58(36-5-15-42(80)16-6-36)65-57(35-3-13-41(79)14-4-35)60-52(28-48(86)30-54(60)88)63-68(66(65)67)75(64)96-74(63)38-9-19-44(82)20-10-38/h1-22,24-31,51,56-59,62-63,65,69,71-74,76-92H,23,32H2.

What are the key properties of 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol?

3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol has a molecular weight of 1297.33 g/mol, XLogP of 10.40, 13 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol is sourced from PubChem (CID 162853534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).