5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol

C57H46O12 — CID 163187069

About 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol

5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol (PubChem CID 163187069) has the molecular formula C57H46O12 and a molecular weight of 922.98 g/mol. Its IUPAC name is 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol
• PubChem CID: 163187069
• Molecular Formula: C57H46O12
• Molecular Weight: 922.98 g/mol
• Exact Mass: 922.30
• IUPAC Name: 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol
• SMILES: Oc1ccc([C@H]2[C@H](c3ccc(O)cc3)[C@H](c3cc(O)cc4c3[C@H](c3cc(O)cc5c3[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O5)[C@@H](c3ccc(O)cc3)O4)C[C@@H]2c2cc(O)cc(O)c2)cc1
• InChI: InChI=1S/C57H46O12/c58-34-9-1-28(2-10-34)50-44(32-17-38(62)21-39(63)18-32)27-46(51(50)29-3-11-35(59)12-4-29)45-23-42(66)25-48-53(45)55(57(69-48)31-7-15-37(61)16-8-31)47-24-43(67)26-49-54(47)52(33-19-40(64)22-41(65)20-33)56(68-49)30-5-13-36(60)14-6-30/h1-26,44,46,50-52,55-67H,27H2/t44-,46+,50-,51-,52-,55+,56+,57-/m1/s1
• InChIKey: RTUJDMYZCZLMFY-IPKWSGIPSA-N
• XLogP: 11.11
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.98
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol?

The IUPAC name of 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol (CID 163187069) is 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol.

What is the SMILES notation for 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol?

The canonical SMILES for 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol is Oc1ccc([C@H]2[C@H](c3ccc(O)cc3)[C@H](c3cc(O)cc4c3[C@H](c3cc(O)cc5c3[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O5)[C@@H](c3ccc(O)cc3)O4)C[C@@H]2c2cc(O)cc(O)c2)cc1.

What is the InChIKey of 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol?

The InChIKey is RTUJDMYZCZLMFY-IPKWSGIPSA-N. The full InChI is InChI=1S/C57H46O12/c58-34-9-1-28(2-10-34)50-44(32-17-38(62)21-39(63)18-32)27-46(51(50)29-3-11-35(59)12-4-29)45-23-42(66)25-48-53(45)55(57(69-48)31-7-15-37(61)16-8-31)47-24-43(67)26-49-54(47)52(33-19-40(64)22-41(65)20-33)56(68-49)30-5-13-36(60)14-6-30/h1-26,44,46,50-52,55-67H,27H2/t44-,46+,50-,51-,52-,55+,56+,57-/m1/s1.

What are the key properties of 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol?

5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol has a molecular weight of 922.98 g/mol, XLogP of 11.11, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol is sourced from PubChem (CID 163187069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).