7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate

C20H19NO7 — CID 5461380

IUPAC7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2C(=O)C=C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO7/c1-26-18(24)14-10-20-13(9-17(23)28-20)15(22)7-8-16(20)21(14)19(25)27-11-12-5-3-2-4-6-12/h2-8,13-14,16H,9-11H2,1H3/t13-,14+,16-,20-/m1/s1
InChIKeyPAYLRPHPZJJZEJ-FKEXNYPISA-N
MW385.37 g/mol
LogP1.38
Rot. Bonds3

About 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate

7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate (PubChem CID 5461380) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
PubChem CID5461380
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2C(=O)C=C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO7/c1-26-18(24)14-10-20-13(9-17(23)28-20)15(22)7-8-16(20)21(14)19(25)27-11-12-5-3-2-4-6-12/h2-8,13-14,16H,9-11H2,1H3/t13-,14+,16-,20-/m1/s1
InChIKeyPAYLRPHPZJJZEJ-FKEXNYPISA-N
XLogP1.38
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate (CID 5461380) is 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate is COC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2C(=O)C=C[C@H]3N1C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
The InChIKey is PAYLRPHPZJJZEJ-FKEXNYPISA-N. The full InChI is InChI=1S/C20H19NO7/c1-26-18(24)14-10-20-13(9-17(23)28-20)15(22)7-8-16(20)21(14)19(25)27-11-12-5-3-2-4-6-12/h2-8,13-14,16H,9-11H2,1H3/t13-,14+,16-,20-/m1/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate has a molecular weight of 385.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 8-O-methyl (3aS,6aR,8S,9aR)-2,4-dioxo-3a,6a,8,9-tetrahydro-3H-furo[2,3-d]indole-7,8-dicarboxylate is sourced from PubChem (CID 5461380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).