methyl 3-(1,3-benzodioxol-5-yl)-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

C28H28N2O8 — CID 102565067

About methyl 3-(1,3-benzodioxol-5-yl)-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 3-(1,3-benzodioxol-5-yl)-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 102565067) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-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 3-(1,3-benzodioxol-5-yl)-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: 102565067
• Molecular Formula: C28H28N2O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: methyl 3-(1,3-benzodioxol-5-yl)-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)CC(c1ccc2c(c1)OCO2)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C28H28N2O8/c1-35-26(33)10-20(17-5-6-23-24(8-17)37-15-36-23)28-27(34)22(31)9-19(38-28)14-29-11-16-7-18(13-29)21-3-2-4-25(32)30(21)12-16/h2-6,8-9,16,18,20,34H,7,10-15H2,1H3/t16-,18+,20?/m1/s1
• InChIKey: LPZUFHLMUOJUJX-MARPTJLWSA-N
• XLogP: 2.55
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-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 3-(1,3-benzodioxol-5-yl)-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 102565067) is methyl 3-(1,3-benzodioxol-5-yl)-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 3-(1,3-benzodioxol-5-yl)-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 3-(1,3-benzodioxol-5-yl)-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)CC(c1ccc2c(c1)OCO2)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-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 LPZUFHLMUOJUJX-MARPTJLWSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-35-26(33)10-20(17-5-6-23-24(8-17)37-15-36-23)28-27(34)22(31)9-19(38-28)14-29-11-16-7-18(13-29)21-3-2-4-25(32)30(21)12-16/h2-6,8-9,16,18,20,34H,7,10-15H2,1H3/t16-,18+,20?/m1/s1.

What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-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 3-(1,3-benzodioxol-5-yl)-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 520.54 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzodioxol-5-yl)-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 102565067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).