[5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

C28H36O14 — CID 22524348

About [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

[5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone (PubChem CID 22524348) has the molecular formula C28H36O14 and a molecular weight of 596.58 g/mol. Its IUPAC name is [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone.

Molecular Properties

• Compound Name: [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
• PubChem CID: 22524348
• Molecular Formula: C28H36O14
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.21
• IUPAC Name: [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
• SMILES: COc1cc(C(=O)C2COC(c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)c3)C2CO)cc(OC)c1O
• InChI: InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24-,25-,26?,28+/m1/s1
• InChIKey: KGPZPQVOOMBQIF-KELBZJSMSA-N
• XLogP: -0.22
• TPSA: 203.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

The IUPAC name of [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone (CID 22524348) is [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone.

What is the SMILES notation for [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

The canonical SMILES for [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone is COc1cc(C(=O)C2COC(c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(OC)c3)C2CO)cc(OC)c1O.

What is the InChIKey of [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

The InChIKey is KGPZPQVOOMBQIF-KELBZJSMSA-N. The full InChI is InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24-,25-,26?,28+/m1/s1.

What are the key properties of [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone?

[5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone has a molecular weight of 596.58 g/mol, XLogP of -0.22, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3,5-dimethoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 22524348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).