(2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H34O12 — CID 162987816

About (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162987816) has the molecular formula C27H34O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162987816
• Molecular Formula: C27H34O12
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.21
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc([C@@H]2Oc3c(O)cc(/C=C/CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3[C@H]2CO)cc(OC)c1OC
• InChI: InChI=1S/C27H34O12/c1-34-18-9-14(10-19(35-2)26(18)36-3)24-16(11-28)15-7-13(8-17(30)25(15)39-24)5-4-6-37-27-23(33)22(32)21(31)20(12-29)38-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+/t16-,20-,21+,22-,23-,24+,27+/m1/s1
• InChIKey: XKNZOUHAGXCOCD-WSGOFRGKSA-N
• XLogP: 0.46
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162987816) is (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@@H]2Oc3c(O)cc(/C=C/CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3[C@H]2CO)cc(OC)c1OC.

What is the InChIKey of (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XKNZOUHAGXCOCD-WSGOFRGKSA-N. The full InChI is InChI=1S/C27H34O12/c1-34-18-9-14(10-19(35-2)26(18)36-3)24-16(11-28)15-7-13(8-17(30)25(15)39-24)5-4-6-37-27-23(33)22(32)21(31)20(12-29)38-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+/t16-,20-,21+,22-,23-,24+,27+/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 550.56 g/mol, XLogP of 0.46, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[(E)-3-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162987816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).