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-(4-propan-2-yloxyphenyl)propanoate

C29H31NO8 — CID 125428348

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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 125428348) has the molecular formula C29H31NO8 and a molecular weight of 521.57 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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)propanoate
• PubChem CID: 125428348
• Molecular Formula: C29H31NO8
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.20
• 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-(4-propan-2-yloxyphenyl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O
• InChI: InChI=1S/C29H31NO8/c1-14(2)38-19-8-6-17(7-9-19)21(11-23(32)36-5)25-27(34)20(16(4)31)10-22(28(25)35)29-24-18(13-37-29)12-30-15(3)26(24)33/h6-10,12,14,21,29,33-35H,11,13H2,1-5H3/t21-,29-/m1/s1
• InChIKey: HLJMUMPCBGWJML-ONOMSOESSA-N
• XLogP: 4.81
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)propanoate (CID 125428348) 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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(OC(C)C)cc1)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-(4-propan-2-yloxyphenyl)propanoate?

The InChIKey is HLJMUMPCBGWJML-ONOMSOESSA-N. The full InChI is InChI=1S/C29H31NO8/c1-14(2)38-19-8-6-17(7-9-19)21(11-23(32)36-5)25-27(34)20(16(4)31)10-22(28(25)35)29-24-18(13-37-29)12-30-15(3)26(24)33/h6-10,12,14,21,29,33-35H,11,13H2,1-5H3/t21-,29-/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-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 521.57 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 125428348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).