methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate

C32H36N2O8 — CID 100624119

About methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate

methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate (PubChem CID 100624119) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
• PubChem CID: 100624119
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
• SMILES: C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1OC
• InChI: InChI=1S/C32H36N2O8/c1-19(2)18-41-27-9-8-21(11-28(27)39-3)24(13-30(37)40-4)32-31(38)26(35)12-23(42-32)17-33-14-20-10-22(16-33)25-6-5-7-29(36)34(25)15-20/h5-9,11-12,20,22,24,38H,1,10,13-18H2,2-4H3/t20-,22+,24+/m1/s1
• InChIKey: LDRSVNSRTYDXFS-SFLYRZDNSA-N
• XLogP: 3.78
• TPSA: 120.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

The IUPAC name of methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate (CID 100624119) is methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate.

What is the SMILES notation for methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

The canonical SMILES for methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate is C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1OC.

What is the InChIKey of methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

The InChIKey is LDRSVNSRTYDXFS-SFLYRZDNSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-19(2)18-41-27-9-8-21(11-28(27)39-3)24(13-30(37)40-4)32-31(38)26(35)12-23(42-32)17-33-14-20-10-22(16-33)25-6-5-7-29(36)34(25)15-20/h5-9,11-12,20,22,24,38H,1,10,13-18H2,2-4H3/t20-,22+,24+/m1/s1.

What are the key properties of methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate?

methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate has a molecular weight of 576.65 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-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]-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate is sourced from PubChem (CID 100624119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).