1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

C21H26O10 — CID 162833299

About 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone (PubChem CID 162833299) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
• PubChem CID: 162833299
• Molecular Formula: C21H26O10
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.15
• IUPAC Name: 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
• SMILES: COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1CO
• InChI: InChI=1S/C21H26O10/c1-8-4-10-11(6-22)12(29-3)5-13(16(10)18(26)15(8)9(2)24)30-21-20(28)19(27)17(25)14(7-23)31-21/h4-5,14,17,19-23,25-28H,6-7H2,1-3H3/t14-,17-,19+,20-,21+/m1/s1
• InChIKey: IYWSRTIIAUCFRT-VJXVFPJBSA-N
• XLogP: -0.26
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The IUPAC name of 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone (CID 162833299) is 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone.

What is the SMILES notation for 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The canonical SMILES for 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone is COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1CO.

What is the InChIKey of 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone?

The InChIKey is IYWSRTIIAUCFRT-VJXVFPJBSA-N. The full InChI is InChI=1S/C21H26O10/c1-8-4-10-11(6-22)12(29-3)5-13(16(10)18(26)15(8)9(2)24)30-21-20(28)19(27)17(25)14(7-23)31-21/h4-5,14,17,19-23,25-28H,6-7H2,1-3H3/t14-,17-,19+,20-,21+/m1/s1.

What are the key properties of 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone?

1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone has a molecular weight of 438.43 g/mol, XLogP of -0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-hydroxy-5-(hydroxymethyl)-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone is sourced from PubChem (CID 162833299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).