1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate

C24H29NO9 — CID 132516509

IUPAC1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C(=O)OC(C)(C)C)C12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C24H29NO9/c1-21(2,3)33-16(26)15-23(24(15,18(28)31-7)19(29)32-8)13-11-9-10-12-14(13)25(17(23)27)20(30)34-22(4,5)6/h9-12,15H,1-8H3
InChIKeyRFUIYSWTJZABQR-UHFFFAOYSA-N
MW475.49 g/mol
LogP2.51
Rot. Bonds3

About 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate

1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate (PubChem CID 132516509) has the molecular formula C24H29NO9 and a molecular weight of 475.49 g/mol. Its IUPAC name is 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate.

Molecular Properties

Compound Name1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
PubChem CID132516509
Molecular FormulaC24H29NO9
Molecular Weight475.49 g/mol
Exact Mass475.18
IUPAC Name1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(C(=O)OC(C)(C)C)C12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C24H29NO9/c1-21(2,3)33-16(26)15-23(24(15,18(28)31-7)19(29)32-8)13-11-9-10-12-14(13)25(17(23)27)20(30)34-22(4,5)6/h9-12,15H,1-8H3
InChIKeyRFUIYSWTJZABQR-UHFFFAOYSA-N
XLogP2.51
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate?
The IUPAC name of 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate (CID 132516509) is 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate.
What is the SMILES notation for 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate?
The canonical SMILES for 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate is COC(=O)C1(C(=O)OC)C(C(=O)OC(C)(C)C)C12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate?
The InChIKey is RFUIYSWTJZABQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO9/c1-21(2,3)33-16(26)15-23(24(15,18(28)31-7)19(29)32-8)13-11-9-10-12-14(13)25(17(23)27)20(30)34-22(4,5)6/h9-12,15H,1-8H3.
What are the key properties of 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate?
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate has a molecular weight of 475.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate is sourced from PubChem (CID 132516509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).