(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C20H30O11 — CID 25115883

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25115883) has the molecular formula C20H30O11 and a molecular weight of 446.45 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 25115883
• Molecular Formula: C20H30O11
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.18
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCc3ccc(O)cc3)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C20H30O11/c21-7-12-15(25)16(26)17(27)20(30-12)31-18-13(8-22)29-19(28)11(14(18)24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,11-28H,3,6-8H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1
• InChIKey: KOTQCOHXOZYUJV-NWHGLWTJSA-N
• XLogP: -2.80
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25115883) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCc3ccc(O)cc3)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KOTQCOHXOZYUJV-NWHGLWTJSA-N. The full InChI is InChI=1S/C20H30O11/c21-7-12-15(25)16(26)17(27)20(30-12)31-18-13(8-22)29-19(28)11(14(18)24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,11-28H,3,6-8H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 446.45 g/mol, XLogP of -2.80, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-[2-(4-hydroxyphenyl)ethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25115883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).