1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate

C42H40N2O10 — CID 4029549

About 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate

1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate (PubChem CID 4029549) has the molecular formula C42H40N2O10 and a molecular weight of 732.79 g/mol. Its IUPAC name is 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate.

Molecular Properties

• Compound Name: 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate
• PubChem CID: 4029549
• Molecular Formula: C42H40N2O10
• Molecular Weight: 732.79 g/mol
• Exact Mass: 732.27
• IUPAC Name: 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate
• SMILES: C=CCOC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)OCCOC)c1ccccc12
• InChI: InChI=1S/C42H40N2O10/c1-3-22-52-38(46)33-35-39(47)54-36(28-15-8-5-9-16-28)34(27-13-6-4-7-14-27)44(35)37(29-17-12-18-30(26-29)51-23-21-45)42(33)31-19-10-11-20-32(31)43(40(42)48)41(49)53-25-24-50-2/h3-20,26,33-37,45H,1,21-25H2,2H3
• InChIKey: AEMSNBACZRXOIE-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.79
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?

The IUPAC name of 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate (CID 4029549) is 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate.

What is the SMILES notation for 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?

The canonical SMILES for 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate is C=CCOC(=O)C1C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C(c2cccc(OCCO)c2)C12C(=O)N(C(=O)OCCOC)c1ccccc12.

What is the InChIKey of 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?

The InChIKey is AEMSNBACZRXOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O10/c1-3-22-52-38(46)33-35-39(47)54-36(28-15-8-5-9-16-28)34(27-13-6-4-7-14-27)44(35)37(29-17-12-18-30(26-29)51-23-21-45)42(33)31-19-10-11-20-32(31)43(40(42)48)41(49)53-25-24-50-2/h3-20,26,33-37,45H,1,21-25H2,2H3.

What are the key properties of 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate?

1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate has a molecular weight of 732.79 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-(2-methoxyethyl) 8-O-prop-2-enyl 6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxylate is sourced from PubChem (CID 4029549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).