8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate

C20H23NO7 — CID 15309458

IUPAC8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)C[C@H](OC)[C@]2(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H23NO7/c1-26-16-11-15(22)10-14-8-9-21(19(25)27-2)17(23)20(14,16)18(24)28-12-13-6-4-3-5-7-13/h3-7,14,16H,8-12H2,1-2H3/t14-,16+,20+/m1/s1
InChIKeyKBPZEZVLCFVYGZ-IIMJZQEZSA-N
MW389.40 g/mol
LogP1.71
Rot. Bonds4

About 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate

8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate (PubChem CID 15309458) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate.

Molecular Properties

Compound Name8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate
PubChem CID15309458
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)C[C@H](OC)[C@]2(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H23NO7/c1-26-16-11-15(22)10-14-8-9-21(19(25)27-2)17(23)20(14,16)18(24)28-12-13-6-4-3-5-7-13/h3-7,14,16H,8-12H2,1-2H3/t14-,16+,20+/m1/s1
InChIKeyKBPZEZVLCFVYGZ-IIMJZQEZSA-N
XLogP1.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate?
The IUPAC name of 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate (CID 15309458) is 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate.
What is the SMILES notation for 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate?
The canonical SMILES for 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate is COC(=O)N1CC[C@@H]2CC(=O)C[C@H](OC)[C@]2(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate?
The InChIKey is KBPZEZVLCFVYGZ-IIMJZQEZSA-N. The full InChI is InChI=1S/C20H23NO7/c1-26-16-11-15(22)10-14-8-9-21(19(25)27-2)17(23)20(14,16)18(24)28-12-13-6-4-3-5-7-13/h3-7,14,16H,8-12H2,1-2H3/t14-,16+,20+/m1/s1.
What are the key properties of 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate?
8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate has a molecular weight of 389.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-O-benzyl 2-O-methyl (4aR,8S,8aS)-8-methoxy-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-2,8a-dicarboxylate is sourced from PubChem (CID 15309458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).