methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate

C28H30N2O8 — CID 100622379

About methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate

methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate (PubChem CID 100622379) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
• PubChem CID: 100622379
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C28H30N2O8/c1-36-24-9-17(6-7-22(24)31)20(11-26(34)37-2)28-27(35)23(32)10-19(38-28)15-29-12-16-8-18(14-29)21-4-3-5-25(33)30(21)13-16/h3-7,9-10,16,18,20,31,35H,8,11-15H2,1-2H3/t16-,18+,20+/m1/s1
• InChIKey: BQUZYHQDZLECFO-KPFFTGBYSA-N
• XLogP: 2.54
• TPSA: 131.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

The IUPAC name of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate (CID 100622379) is methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate.

What is the SMILES notation for methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

The canonical SMILES for methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate is COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

The InChIKey is BQUZYHQDZLECFO-KPFFTGBYSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-36-24-9-17(6-7-22(24)31)20(11-26(34)37-2)28-27(35)23(32)10-19(38-28)15-29-12-16-8-18(14-29)21-4-3-5-25(33)30(21)13-16/h3-7,9-10,16,18,20,31,35H,8,11-15H2,1-2H3/t16-,18+,20+/m1/s1.

What are the key properties of methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate?

methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate has a molecular weight of 522.55 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]propanoate is sourced from PubChem (CID 100622379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).