(3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C26H34O11 — CID 42622863

About (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 42622863) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• PubChem CID: 42622863
• Molecular Formula: C26H34O11
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.21
• IUPAC Name: (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
• SMILES: COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)C2C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C26H34O11/c1-34-18-7-12(4-5-16(18)29)21-15-9-17(30)19(35-2)8-13(15)6-14(10-27)22(21)26(36-3)25(33)24(32)23(31)20(11-28)37-26/h4-5,7-9,14,20-25,27-33H,6,10-11H2,1-3H3/t14-,20+,21-,22?,23+,24-,25+,26?/m0/s1
• InChIKey: VRDFUQQTQIRXIH-WTCHXSQLSA-N
• XLogP: -0.16
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 42622863) is (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)C2C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

The InChIKey is VRDFUQQTQIRXIH-WTCHXSQLSA-N. The full InChI is InChI=1S/C26H34O11/c1-34-18-7-12(4-5-16(18)29)21-15-9-17(30)19(35-2)8-13(15)6-14(10-27)22(21)26(36-3)25(33)24(32)23(31)20(11-28)37-26/h4-5,7-9,14,20-25,27-33H,6,10-11H2,1-3H3/t14-,20+,21-,22?,23+,24-,25+,26?/m0/s1.

What are the key properties of (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?

(3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 522.55 g/mol, XLogP of -0.16, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[(1S,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 42622863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).