(2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol

C25H32O11 — CID 56957818

About (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 56957818) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 56957818
• Molecular Formula: C25H32O11
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.19
• IUPAC Name: (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COc1cc(C2c3cc(O)c(OC)cc3CC(O)(CO)C2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C25H32O11/c1-33-19-5-12(3-4-16(19)27)21-14-7-17(28)20(34-2)6-13(14)8-25(32,11-26)15(21)9-35-24-23(31)22(30)18(29)10-36-24/h3-7,15,18,21-24,26-32H,8-11H2,1-2H3/t15?,18-,21?,22+,23-,24-,25?/m1/s1
• InChIKey: XYSITCXTBYGFSX-AAJSVFIASA-N
• XLogP: -0.40
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol (CID 56957818) is (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol is COc1cc(C2c3cc(O)c(OC)cc3CC(O)(CO)C2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is XYSITCXTBYGFSX-AAJSVFIASA-N. The full InChI is InChI=1S/C25H32O11/c1-33-19-5-12(3-4-16(19)27)21-14-7-17(28)20(34-2)6-13(14)8-25(32,11-26)15(21)9-35-24-23(31)22(30)18(29)10-36-24/h3-7,15,18,21-24,26-32H,8-11H2,1-2H3/t15?,18-,21?,22+,23-,24-,25?/m1/s1.

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

(2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 508.52 g/mol, XLogP of -0.40, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[[3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-2,4-dihydro-1H-naphthalen-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 56957818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).