(2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H36O13 — CID 162871781

About (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162871781) has the molecular formula C27H36O13 and a molecular weight of 568.57 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162871781
• Molecular Formula: C27H36O13
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.22
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C27H36O13/c1-35-14-7-12(8-15(36-2)20(14)30)18-19-11(6-16(37-3)22(32)26(19)38-4)5-13(9-28)25(18)40-27-24(34)23(33)21(31)17(10-29)39-27/h6-8,13,17-18,21,23-25,27-34H,5,9-10H2,1-4H3/t13-,17+,18-,21+,23-,24+,25-,27-/m0/s1
• InChIKey: FKUXFLUNGWSGIY-TUEVSTAHSA-N
• XLogP: -0.39
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162871781) is (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FKUXFLUNGWSGIY-TUEVSTAHSA-N. The full InChI is InChI=1S/C27H36O13/c1-35-14-7-12(8-15(36-2)20(14)30)18-19-11(6-16(37-3)22(32)26(19)38-4)5-13(9-28)25(18)40-27-24(34)23(33)21(31)17(10-29)39-27/h6-8,13,17-18,21,23-25,27-34H,5,9-10H2,1-4H3/t13-,17+,18-,21+,23-,24+,25-,27-/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 568.57 g/mol, XLogP of -0.39, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162871781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).