(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

C20H30O12 — CID 162997864

About (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 162997864) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 162997864
• Molecular Formula: C20H30O12
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.17
• IUPAC Name: (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES: COc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
• InChI: InChI=1S/C20H30O12/c1-8-13(21)15(23)17(25)19(30-8)29-7-12-14(22)16(24)18(26)20(32-12)31-9-4-5-10(27-2)11(6-9)28-3/h4-6,8,12-26H,7H2,1-3H3/t8-,12+,13+,14-,15-,16-,17-,18+,19-,20-/m1/s1
• InChIKey: ALPIUWBZQOROIJ-USRUMRALSA-N
• XLogP: -2.27
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 162997864) is (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is COc1ccc(O[C@@H]2O[C@@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC.

What is the InChIKey of (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

The InChIKey is ALPIUWBZQOROIJ-USRUMRALSA-N. The full InChI is InChI=1S/C20H30O12/c1-8-13(21)15(23)17(25)19(30-8)29-7-12-14(22)16(24)18(26)20(32-12)31-9-4-5-10(27-2)11(6-9)28-3/h4-6,8,12-26H,7H2,1-3H3/t8-,12+,13+,14-,15-,16-,17-,18+,19-,20-/m1/s1.

What are the key properties of (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?

(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 462.45 g/mol, XLogP of -2.27, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162997864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).