methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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

C31H34N2O10 — CID 100622890

About methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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-acetyloxy-3,5-dimethoxyphenyl)-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 100622890) has the molecular formula C31H34N2O10 and a molecular weight of 594.62 g/mol. Its IUPAC name is methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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-acetyloxy-3,5-dimethoxyphenyl)-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: 100622890
• Molecular Formula: C31H34N2O10
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.22
• IUPAC Name: methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C31H34N2O10/c1-17(34)42-31-25(39-2)9-19(10-26(31)40-3)22(12-28(37)41-4)30-29(38)24(35)11-21(43-30)16-32-13-18-8-20(15-32)23-6-5-7-27(36)33(23)14-18/h5-7,9-11,18,20,22,38H,8,12-16H2,1-4H3/t18-,20+,22+/m1/s1
• InChIKey: KGVVIKQKTALVIT-CBQOVEMMSA-N
• XLogP: 2.76
• TPSA: 146.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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-acetyloxy-3,5-dimethoxyphenyl)-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 100622890) is methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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-acetyloxy-3,5-dimethoxyphenyl)-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-acetyloxy-3,5-dimethoxyphenyl)-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](c1cc(OC)c(OC(C)=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-acetyloxy-3,5-dimethoxyphenyl)-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 KGVVIKQKTALVIT-CBQOVEMMSA-N. The full InChI is InChI=1S/C31H34N2O10/c1-17(34)42-31-25(39-2)9-19(10-26(31)40-3)22(12-28(37)41-4)30-29(38)24(35)11-21(43-30)16-32-13-18-8-20(15-32)23-6-5-7-27(36)33(23)14-18/h5-7,9-11,18,20,22,38H,8,12-16H2,1-4H3/t18-,20+,22+/m1/s1.

What are the key properties of methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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-acetyloxy-3,5-dimethoxyphenyl)-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 594.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(4-acetyloxy-3,5-dimethoxyphenyl)-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 100622890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).