(2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C48H44O15 — CID 101372187

About (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101372187) has the molecular formula C48H44O15 and a molecular weight of 860.87 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101372187
• Molecular Formula: C48H44O15
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.27
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](Oc2ccc([C@@H](O)[C@H]3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4)C3c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C48H44O15/c49-20-36-44(58)45(59)46(60)48(63-36)61-31-11-5-22(6-12-31)43(57)42-32-16-29(54)18-34(56)39(32)37(21-1-7-25(50)8-2-21)41(42)33-17-30(55)19-35-40(33)38(24-13-27(52)15-28(53)14-24)47(62-35)23-3-9-26(51)10-4-23/h1-19,36-38,41-60H,20H2/t36-,37+,38+,41?,42+,43-,44-,45+,46-,47-,48-/m1/s1
• InChIKey: PJECQBRLWNYSOZ-YTDUYNOOSA-N
• XLogP: 4.82
• TPSA: 270.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101372187) is (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2ccc([C@@H](O)[C@H]3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4)C3c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PJECQBRLWNYSOZ-YTDUYNOOSA-N. The full InChI is InChI=1S/C48H44O15/c49-20-36-44(58)45(59)46(60)48(63-36)61-31-11-5-22(6-12-31)43(57)42-32-16-29(54)18-34(56)39(32)37(21-1-7-25(50)8-2-21)41(42)33-17-30(55)19-35-40(33)38(24-13-27(52)15-28(53)14-24)47(62-35)23-3-9-26(51)10-4-23/h1-19,36-38,41-60H,20H2/t36-,37+,38+,41?,42+,43-,44-,45+,46-,47-,48-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 860.87 g/mol, XLogP of 4.82, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101372187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).