methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate

C28H29NO9 — CID 125429097

About methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate (PubChem CID 125429097) has the molecular formula C28H29NO9 and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate
• PubChem CID: 125429097
• Molecular Formula: C28H29NO9
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.18
• IUPAC Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O
• InChI: InChI=1S/C28H29NO9/c1-13-25(32)23-15(11-29-13)12-38-28(23)20-9-18(14(2)30)26(33)24(27(20)34)19(10-22(31)37-5)17-7-6-16(35-3)8-21(17)36-4/h6-9,11,19,28,32-34H,10,12H2,1-5H3/t19-,28-/m1/s1
• InChIKey: KYGWQMGFNHJXDY-WHLCRQNOSA-N
• XLogP: 4.04
• TPSA: 144.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate?

The IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate (CID 125429097) is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate.

What is the SMILES notation for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate?

The canonical SMILES for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O.

What is the InChIKey of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate?

The InChIKey is KYGWQMGFNHJXDY-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H29NO9/c1-13-25(32)23-15(11-29-13)12-38-28(23)20-9-18(14(2)30)26(33)24(27(20)34)19(10-22(31)37-5)17-7-6-16(35-3)8-21(17)36-4/h6-9,11,19,28,32-34H,10,12H2,1-5H3/t19-,28-/m1/s1.

What are the key properties of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate?

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate has a molecular weight of 523.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1R)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 125429097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).